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Vaccenic acid

Athanor · official

C18H34O2 · 282.5 g/mol

IUPAC name: (E)-octadec-11-enoic acid

Also called trans-vaccenic acid, C18:1 trans-11

Lipids
Open in Athanor
The structure of Vaccenic acid
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
(E)-octadec-11-enoic acid
Synonyms
trans-vaccenic acid, C18:1 trans-11, octadec-11-enoic acid
+ 36 more

(E)-Octadec-11-enoic acid, 11E-octadecenoic acid, 11-Octadecenoic acid, (E)-, GQ72OGU4EV, CHEBI:28727, CHEBI:36023, DTXSID301009341, 18:1E(N-7), RefChem:933888, Fatty Acid 18:1 n-7 trans, DTXCID60841996, Trans-octadec-11-enoic acid 18:1 n-7, 211-758-9, trans-Vaccenic acid, trans-11-Octadecenoic acid, 11-Octadecenoic acid, (11E)-octadec-11-enoic acid, 11-trans-Octadecenoic acid, 11-Octadecenoic acid, (11E)-, trans-octadec-11-enoic acid, (E)-11-octadecenoic acid, MFCD00002734, vaccenate, 11-octadecenoate, trans-11-octadecenoate, 11-aOctadecenoic acid, trans-11-Octadecensaeure, 11-cis-Octadecenoic acid, Octadec-11-enoicacid, (11Z)-Octadecenoate, UNII-GQ72OGU4EV, C18:1n-7, 11Z-octadecenoate, EINECS 211-758-9, cis-Vaccenoyl alcohol, Octadec-11-ensaeure

Molecular formula
C18H34O2
Empirical formula
C9H17O
Molecular weight
282.5 g/mol
Exact mass
282.25588
CAS number
693-72-1
PubChem CID
5281127
Canonical SMILES
CCCCCCC=CCCCCCCCCCC(=O)O
Isomeric SMILES
CCCCCC/C=C/CCCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
InChIKey
UWHZIFQPPBDJPM-BQYQJAHWSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
20
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.83
H-bond donors
1
H-bond acceptors
1 computed here · PubChem 2
Rotatable bonds
15
TPSA (Ų)
37.3
Formal charge
0
XLogP3
6.5 PubChem
Complexity
234 PubChem
Stereocenters
None
Double-bond geometry
C7=C8: E
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C76.54%
  • H12.13%
  • O11.33%

Isotope pattern

100%282.25620%283.2592.3%284.262285.265

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
6.11 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-4.45 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.03 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 282.47
  • log P ≤ 5 (Crippen): 6.11
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

Breaks 1 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

Warning

Most widely reported: 40 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H315Causes skin irritation (97.5% of reports)
  • H319Causes serious eye irritation (97.5% of reports)
  • H335May cause respiratory irritation (97.5% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.
  • [1] European Chemicals Agency (ECHA) · 40 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: LGC Standards, Alfa Chemistry, AiFChem, an XtalPi Company.

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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.