2-(4-octylphenyl)benzoic acid

C21H26O2 — CID 23035037

IUPAC2-(4-octylphenyl)benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H26O2/c1-2-3-4-5-6-7-10-17-13-15-18(16-14-17)19-11-8-9-12-20(19)21(22)23/h8-9,11-16H,2-7,10H2,1H3,(H,22,23)
InChIKeyYHCXNFNVMRZOHL-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.95
Rot. Bonds9

About 2-(4-octylphenyl)benzoic acid

2-(4-octylphenyl)benzoic acid (PubChem CID 23035037) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(4-octylphenyl)benzoic acid.

Molecular Properties

Compound Name2-(4-octylphenyl)benzoic acid
PubChem CID23035037
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2-(4-octylphenyl)benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H26O2/c1-2-3-4-5-6-7-10-17-13-15-18(16-14-17)19-11-8-9-12-20(19)21(22)23/h8-9,11-16H,2-7,10H2,1H3,(H,22,23)
InChIKeyYHCXNFNVMRZOHL-UHFFFAOYSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-octylphenyl)benzoic 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

bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
2-(4-decoxyphenyl)benzoic acid
CID 19898368
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
CID 174944972
1-pentadecyl-4-phenylbenzene
CID 57166115
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
CID 67939867
2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
CID 54089277

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenyl)benzoic acid?
The IUPAC name of 2-(4-octylphenyl)benzoic acid (CID 23035037) is 2-(4-octylphenyl)benzoic acid.
What is the SMILES notation for 2-(4-octylphenyl)benzoic acid?
The canonical SMILES for 2-(4-octylphenyl)benzoic acid is CCCCCCCCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-octylphenyl)benzoic acid?
The InChIKey is YHCXNFNVMRZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-2-3-4-5-6-7-10-17-13-15-18(16-14-17)19-11-8-9-12-20(19)21(22)23/h8-9,11-16H,2-7,10H2,1H3,(H,22,23).
What are the key properties of 2-(4-octylphenyl)benzoic acid?
2-(4-octylphenyl)benzoic acid has a molecular weight of 310.44 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenyl)benzoic acid is sourced from PubChem (CID 23035037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).