4-(4-dodecylphenyl)benzoic acid

C25H34O2 — CID 3092136

IUPAC4-(4-dodecylphenyl)benzoic acid
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)23-17-19-24(20-18-23)25(26)27/h13-20H,2-12H2,1H3,(H,26,27)
InChIKeyODJQBLRUMXTLKR-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.52
Rot. Bonds13

About 4-(4-dodecylphenyl)benzoic acid

4-(4-dodecylphenyl)benzoic acid (PubChem CID 3092136) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 4-(4-dodecylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-dodecylphenyl)benzoic acid
PubChem CID3092136
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name4-(4-dodecylphenyl)benzoic acid
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)23-17-19-24(20-18-23)25(26)27/h13-20H,2-12H2,1H3,(H,26,27)
InChIKeyODJQBLRUMXTLKR-UHFFFAOYSA-N
XLogP7.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-dodecylphenyl)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

4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858

Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecylphenyl)benzoic acid?
The IUPAC name of 4-(4-dodecylphenyl)benzoic acid (CID 3092136) is 4-(4-dodecylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-dodecylphenyl)benzoic acid?
The canonical SMILES for 4-(4-dodecylphenyl)benzoic acid is CCCCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-dodecylphenyl)benzoic acid?
The InChIKey is ODJQBLRUMXTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)23-17-19-24(20-18-23)25(26)27/h13-20H,2-12H2,1H3,(H,26,27).
What are the key properties of 4-(4-dodecylphenyl)benzoic acid?
4-(4-dodecylphenyl)benzoic acid has a molecular weight of 366.55 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecylphenyl)benzoic acid is sourced from PubChem (CID 3092136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).