3-octadec-7-enylbenzoic acid

C25H40O2 — CID 142668812

IUPAC3-octadec-7-enylbenzoic acid
SMILESCCCCCCCCCCC=CCCCCCCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-21-24(22-23)25(26)27/h11-12,18,20-22H,2-10,13-17,19H2,1H3,(H,26,27)
InChIKeyZJVKNTKFBDIKBN-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.96
Rot. Bonds17

About 3-octadec-7-enylbenzoic acid

3-octadec-7-enylbenzoic acid (PubChem CID 142668812) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 3-octadec-7-enylbenzoic acid.

Molecular Properties

Compound Name3-octadec-7-enylbenzoic acid
PubChem CID142668812
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name3-octadec-7-enylbenzoic acid
SMILESCCCCCCCCCCC=CCCCCCCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-21-24(22-23)25(26)27/h11-12,18,20-22H,2-10,13-17,19H2,1H3,(H,26,27)
InChIKeyZJVKNTKFBDIKBN-UHFFFAOYSA-N
XLogP7.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-octadec-7-enylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-acetyl-3-octadec-7-enylbenzamide
CID 142668862
3-(12-oxododecyl)benzoic acid
CID 87632066
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
3-octylbenzoate
CID 140615261
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
sodium 3-pentylbenzoate
CID 169082106
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012

Frequently Asked Questions

What is the IUPAC name of 3-octadec-7-enylbenzoic acid?
The IUPAC name of 3-octadec-7-enylbenzoic acid (CID 142668812) is 3-octadec-7-enylbenzoic acid.
What is the SMILES notation for 3-octadec-7-enylbenzoic acid?
The canonical SMILES for 3-octadec-7-enylbenzoic acid is CCCCCCCCCCC=CCCCCCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-octadec-7-enylbenzoic acid?
The InChIKey is ZJVKNTKFBDIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-21-24(22-23)25(26)27/h11-12,18,20-22H,2-10,13-17,19H2,1H3,(H,26,27).
What are the key properties of 3-octadec-7-enylbenzoic acid?
3-octadec-7-enylbenzoic acid has a molecular weight of 372.59 g/mol, XLogP of 7.96, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-7-enylbenzoic acid is sourced from PubChem (CID 142668812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).