3,5-dihexylbenzoic acid

C19H30O2 — CID 141246135

IUPAC3,5-dihexylbenzoic acid
SMILESCCCCCCc1cc(CCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C19H30O2/c1-3-5-7-9-11-16-13-17(12-10-8-6-4-2)15-18(14-16)19(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)
InChIKeySTVFOXZZIWHIPW-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.63
Rot. Bonds11

About 3,5-dihexylbenzoic acid

3,5-dihexylbenzoic acid (PubChem CID 141246135) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3,5-dihexylbenzoic acid.

Molecular Properties

Compound Name3,5-dihexylbenzoic acid
PubChem CID141246135
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name3,5-dihexylbenzoic acid
SMILESCCCCCCc1cc(CCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C19H30O2/c1-3-5-7-9-11-16-13-17(12-10-8-6-4-2)15-18(14-16)19(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)
InChIKeySTVFOXZZIWHIPW-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-carboxy-5-pentylbenzoate
CID 59222613
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
2-(3,5-dihexylphenyl)acetate
CID 140700736
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
4-(4-dodecylphenyl)benzoic acid
CID 3092136
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848
3-octadec-7-enylbenzoic acid
CID 142668812
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
benzene-1,3,5-tricarboxylic acid;tris(octanamide)
CID 67992226

Frequently Asked Questions

What is the IUPAC name of 3,5-dihexylbenzoic acid?
The IUPAC name of 3,5-dihexylbenzoic acid (CID 141246135) is 3,5-dihexylbenzoic acid.
What is the SMILES notation for 3,5-dihexylbenzoic acid?
The canonical SMILES for 3,5-dihexylbenzoic acid is CCCCCCc1cc(CCCCCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-dihexylbenzoic acid?
The InChIKey is STVFOXZZIWHIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-5-7-9-11-16-13-17(12-10-8-6-4-2)15-18(14-16)19(20)21/h13-15H,3-12H2,1-2H3,(H,20,21).
What are the key properties of 3,5-dihexylbenzoic acid?
3,5-dihexylbenzoic acid has a molecular weight of 290.45 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihexylbenzoic acid is sourced from PubChem (CID 141246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).