4-[(E)-octadec-9-enyl]benzoic acid

C25H40O2 — CID 67928676

IUPAC4-[(E)-octadec-9-enyl]benzoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(22-20-23)25(26)27/h9-10,19-22H,2-8,11-18H2,1H3,(H,26,27)/b10-9+
InChIKeyGMLBDOJSGXRMTB-MDZDMXLPSA-N
MW372.59 g/mol
LogP7.96
Rot. Bonds17

About 4-[(E)-octadec-9-enyl]benzoic acid

4-[(E)-octadec-9-enyl]benzoic acid (PubChem CID 67928676) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 4-[(E)-octadec-9-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-octadec-9-enyl]benzoic acid
PubChem CID67928676
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name4-[(E)-octadec-9-enyl]benzoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(22-20-23)25(26)27/h9-10,19-22H,2-8,11-18H2,1H3,(H,26,27)/b10-9+
InChIKeyGMLBDOJSGXRMTB-MDZDMXLPSA-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'}

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Related Compounds

4-dec-8-enylbenzoic acid
CID 151842838
4-(4-dodecylphenyl)benzoic acid
CID 3092136
3-octadec-7-enylbenzoic acid
CID 142668812
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
[(Z)-heptadec-10-enyl]benzene
CID 175397737
nonadec-10-enylbenzene
CID 54264053
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-octadec-9-enyl]benzoic acid?
The IUPAC name of 4-[(E)-octadec-9-enyl]benzoic acid (CID 67928676) is 4-[(E)-octadec-9-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-octadec-9-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-octadec-9-enyl]benzoic acid is CCCCCCCC/C=C/CCCCCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-octadec-9-enyl]benzoic acid?
The InChIKey is GMLBDOJSGXRMTB-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(22-20-23)25(26)27/h9-10,19-22H,2-8,11-18H2,1H3,(H,26,27)/b10-9+.
What are the key properties of 4-[(E)-octadec-9-enyl]benzoic acid?
4-[(E)-octadec-9-enyl]benzoic 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 4-[(E)-octadec-9-enyl]benzoic acid is sourced from PubChem (CID 67928676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).