4-ethenyl-2-octadecylbenzoic acid

C27H44O2 — CID 67535409

IUPAC4-ethenyl-2-octadecylbenzoic acid
SMILESC=Cc1ccc(C(=O)O)c(CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C27H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-24(4-2)21-22-26(25)27(28)29/h4,21-23H,2-3,5-20H2,1H3,(H,28,29)
InChIKeyPVDBKCSALBDVDQ-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.83
Rot. Bonds19

About 4-ethenyl-2-octadecylbenzoic acid

4-ethenyl-2-octadecylbenzoic acid (PubChem CID 67535409) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 4-ethenyl-2-octadecylbenzoic acid.

Molecular Properties

Compound Name4-ethenyl-2-octadecylbenzoic acid
PubChem CID67535409
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name4-ethenyl-2-octadecylbenzoic acid
SMILESC=Cc1ccc(C(=O)O)c(CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C27H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-24(4-2)21-22-26(25)27(28)29/h4,21-23H,2-3,5-20H2,1H3,(H,28,29)
InChIKeyPVDBKCSALBDVDQ-UHFFFAOYSA-N
XLogP8.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethenyl-2-octadecylbenzoic 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

4-amino-2-hexadecylbenzoic acid
CID 167455079
2-heptadecylterephthalic acid
CID 19597057
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
4-hydroxy-2-pentylbenzoic acid
CID 23618603
2-heptyl-4-methoxybenzoic acid
CID 174870119
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
2,3-di(icosyl)terephthalic acid
CID 89482295

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-octadecylbenzoic acid?
The IUPAC name of 4-ethenyl-2-octadecylbenzoic acid (CID 67535409) is 4-ethenyl-2-octadecylbenzoic acid.
What is the SMILES notation for 4-ethenyl-2-octadecylbenzoic acid?
The canonical SMILES for 4-ethenyl-2-octadecylbenzoic acid is C=Cc1ccc(C(=O)O)c(CCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 4-ethenyl-2-octadecylbenzoic acid?
The InChIKey is PVDBKCSALBDVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-24(4-2)21-22-26(25)27(28)29/h4,21-23H,2-3,5-20H2,1H3,(H,28,29).
What are the key properties of 4-ethenyl-2-octadecylbenzoic acid?
4-ethenyl-2-octadecylbenzoic acid has a molecular weight of 400.65 g/mol, XLogP of 8.83, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-octadecylbenzoic acid is sourced from PubChem (CID 67535409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).