Athanor by arbastro
download
Library

Diacylglycerol

Athanor · official

C35H68O5 · 568.9 g/mol

IUPAC name: (3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate

Also called DAG, diglyceride, second messenger, dipalmitin

Lipids
Open in Athanor
The structure of Diacylglycerol
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate
Synonyms
DAG, diglyceride, second messenger
+ 40 more

dipalmitin, 1,3-Dipalmitin, Glyceryl 1,3-dipalmitate, (3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate, 52PAE2F168, RefChem:935002, 207-942-3, 1,3-Dipalmitoylglycerol, Glycerol 1,3-dipalmitate, 1,3-Dipalmitoyl-glycerol, 2-Hydroxypropane-1,3-diyl dipalmitate, 1,3-Di-(hexadecanoyl)-glycerol, Glyceryl dipalmitate, 1,3-Dihexadecanoylglycerol, alpha,gamma-dipalmitin, 2-hydroxypropane-1,3-diyl dihexadecanoate, Glycerol dipalmitate, 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate, Hexadecanoic acid, 2-hydroxy-1,3-propanediyl ester, 1,3-Dihexa-decanoyl-rac-glycerol, Palmitin, 1,3-di-, 1,3-Dipalmitoylglycerin, 1,3-Dipalmitoyl glycerol, Glycerol 1,3-dihexadecanoate, CHEBI:77619, (3-hexadecanoyloxy-2-hydroxy-propyl) hexadecanoate, MFCD00042877, Hexadecanoic acid, diester with 1,2,3-propanetriol, UNII-52PAE2F168, ,-Dipalmitin, a,a'-Dipalmitin, 1,3-Dipalmitin; 1,3-Dipalmitoylglycerin; 1,3-Dipalmitoylglycerol; Glycerol 1,3-Dihexadecanoate; Hexadecanoic Acid, 2-hydroxy-1,3-propanediyl Ester, EINECS 207-942-3, 1,3-Di-Palmitin, Epitope ID:969159, .alpha.,.gamma.-Dipalmitin, SCHEMBL471830, UNII-7775E5IR3L, 1,3-Di-O-hexadecanoylglycerol, orb1222439

Molecular formula
C35H68O5
Empirical formula
C35H68O5
Molecular weight
568.9 g/mol
Exact mass
568.50668
CAS number
40290-32-2
PubChem CID
68149
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
InChIKey
GFAZGHREJPXDMH-UHFFFAOYSA-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)
0.94
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
32 computed here · PubChem 34
TPSA (Ų)
72.8
Formal charge
0
XLogP3
14 PubChem
Complexity
490 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C73.89%
  • H12.05%
  • O14.06%

Isotope pattern

100%568.50739%569.5108.4%570.5131.3%571.516572.519

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
10.4 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-7.8 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.23 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 568.92
  • log P ≤ 5 (Crippen): 10.4
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 5

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% (2 of 2) of all reports.[1]

Safety data sheets on the supplier’s page: Biosynth, Vitas-M Laboratory, SynHet - Synthetic Heterocycles.

Always read the supplier’s safety data sheet before working with it.

Spectra

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. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  4. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  5. ·Literature on PubChem

Data last updated 2026-10-14.