Lycopene
Athanor · official
C40H56 · 536.9 g/mol
IUPAC name: (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
Also called tomato pigment, carotenoid, E160d
Names and identifiers
- IUPAC name
- (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
- Synonyms
- tomato pigment, carotenoid, E160d
+ 38 more
all-trans-Lycopene, Psi,psi-carotene, lycored, Redivivo, Mexoryl SAQ, Tomat-O-Red, (all-e)-lycopene, (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene, Solanorubin, Ateronon, DTXSID2046593, (all-trans)-lycopene, TOMATO LYCOPENE, Aec lycopene, Blakeslea trispora, CI 75125, SB0N2N0WV6, INS-160D(III), INS NO.160D(III), Lycopene from blakeslea trispora, FEMA NO. 4110, E-160D(III), NSC-407322, DTXCID0026593, CHEBI:15948, All trans Lycopene, NSC407322, 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene, Pro Lycopene, Pro-Lycopene, psi, psi-Carotene, LYCOMATO, LYC O MATO, DTXSID70859421, RefChem:5967, DTXCID60809733, 207-949-1, trans-Lycopene
- Molecular formula
- C40H56
- Empirical formula
- C5H7
- Molecular weight
- 536.9 g/mol
- Exact mass
- 536.43820
- CAS number
- 502-65-8
- PubChem CID
- 446925
- Canonical SMILES
- CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
- Isomeric SMILES
- CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
- InChI
- InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
- InChIKey
- OAIJSZIZWZSQBC-GYZMGTAESA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 40
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.35
- H-bond donors
- 0
- H-bond acceptors
- 0
- Rotatable bonds
- 16
- TPSA (Ų)
- 0
- Formal charge
- 0
- XLogP3
- 15.6 PubChem
- Complexity
- 1050 PubChem
- Stereocenters
- None
- Double-bond geometry
- C7=C9: E · C10=C11: E · C12=C14: E · C15=C16: E · C17=C19: E · C20=C21: E · C22=C23: E · C25=C26: E · C27=C28: E · C30=C31: E · C32=C33: E
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C89.49%
- H10.51%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 12.94 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -10.26 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.57 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 536.89
- log P ≤ 5 (Crippen): 12.94
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 0
Breaks 2 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
This chemical does not meet GHS hazard criteria for 100% (203 of 203) of all reports.[1]
Safety data sheets on the supplier’s page: LGC Standards, eNovation Chemicals, Accela ChemBio Inc..
Always read the supplier’s safety data sheet before working with it.
Spectra
- 13C NMRSpectraBase (Bruker WH-270)
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
- MS-MSHuman Metabolome Database (HMDB) (LC-ESI-QTOF · positive) · Human Metabolome Database (HMDB) (LC-ESI-QTOF · positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA). · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA). · LC-ESI-QTOF · POSITIVE) · MassBank of North America (MoNA) (Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA). · LC-ESI-QTOF · ESI) · MassBank of North America (MoNA) (Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA). · LC-ESI-QTOF · ESI)
- Other MSMassBank Europe (JMS-HX/HX 110A, JEOL · FAB-EBEB · POSITIVE) · MassBank of North America (MoNA) (JMS-HX/HX 110A, JEOL · FAB-EBEB · FAB) · MassBank of North America (MoNA) (ESI-Orbitrap · positive) · MassBank of North America (MoNA) (ESI-Orbitrap · positive) · MassBank of North America (MoNA) (ESI-Orbitrap · positive)
- UV-VISSpectraBase
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.