3-(2-butyloctyl)-4-phenylbenzoic acid

C25H34O2 — CID 135345203

IUPAC3-(2-butyloctyl)-4-phenylbenzoic acid
SMILESCCCCCCC(CCCC)Cc1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C25H34O2/c1-3-5-7-9-13-20(12-6-4-2)18-23-19-22(25(26)27)16-17-24(23)21-14-10-8-11-15-21/h8,10-11,14-17,19-20H,3-7,9,12-13,18H2,1-2H3,(H,26,27)
InChIKeyBTACKEYKHJYINH-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.37
Rot. Bonds12

About 3-(2-butyloctyl)-4-phenylbenzoic acid

3-(2-butyloctyl)-4-phenylbenzoic acid (PubChem CID 135345203) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 3-(2-butyloctyl)-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-(2-butyloctyl)-4-phenylbenzoic acid
PubChem CID135345203
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name3-(2-butyloctyl)-4-phenylbenzoic acid
SMILESCCCCCCC(CCCC)Cc1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C25H34O2/c1-3-5-7-9-13-20(12-6-4-2)18-23-19-22(25(26)27)16-17-24(23)21-14-10-8-11-15-21/h8,10-11,14-17,19-20H,3-7,9,12-13,18H2,1-2H3,(H,26,27)
InChIKeyBTACKEYKHJYINH-UHFFFAOYSA-N
XLogP7.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-butyloctyl)-4-phenylbenzoic 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

3-dodecyl-4-phenylbenzoic acid
CID 19933758
(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate
CID 54275481
benzoic acid;decan-5-ol
CID 71345643
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
4-(2-octyldodecyl)pyridine-3-carboxylic acid
CID 23053579
4-(2-decyl-4-hydroxyphenyl)benzoic acid
CID 70357774
3,4-didodecylbenzoic acid
CID 71073316
4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
CID 174463462
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
4-[2-(sulfanylmethyl)tridecyl]benzoic acid
CID 21492427

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyloctyl)-4-phenylbenzoic acid?
The IUPAC name of 3-(2-butyloctyl)-4-phenylbenzoic acid (CID 135345203) is 3-(2-butyloctyl)-4-phenylbenzoic acid.
What is the SMILES notation for 3-(2-butyloctyl)-4-phenylbenzoic acid?
The canonical SMILES for 3-(2-butyloctyl)-4-phenylbenzoic acid is CCCCCCC(CCCC)Cc1cc(C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-(2-butyloctyl)-4-phenylbenzoic acid?
The InChIKey is BTACKEYKHJYINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-3-5-7-9-13-20(12-6-4-2)18-23-19-22(25(26)27)16-17-24(23)21-14-10-8-11-15-21/h8,10-11,14-17,19-20H,3-7,9,12-13,18H2,1-2H3,(H,26,27).
What are the key properties of 3-(2-butyloctyl)-4-phenylbenzoic acid?
3-(2-butyloctyl)-4-phenylbenzoic acid has a molecular weight of 366.55 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyloctyl)-4-phenylbenzoic acid is sourced from PubChem (CID 135345203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).