4-(4-pentylphenyl)benzoic acid

C18H20O2 — CID 2063335

IUPAC4-(4-pentylphenyl)benzoic acid
SMILESCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20)
InChIKeyVRGQQLFRUKMDSW-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.78
Rot. Bonds6

About 4-(4-pentylphenyl)benzoic acid

4-(4-pentylphenyl)benzoic acid (PubChem CID 2063335) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(4-pentylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-pentylphenyl)benzoic acid
PubChem CID2063335
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name4-(4-pentylphenyl)benzoic acid
SMILESCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20)
InChIKeyVRGQQLFRUKMDSW-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylphenyl)benzoic acid?
The IUPAC name of 4-(4-pentylphenyl)benzoic acid (CID 2063335) is 4-(4-pentylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-pentylphenyl)benzoic acid?
The canonical SMILES for 4-(4-pentylphenyl)benzoic acid is CCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-pentylphenyl)benzoic acid?
The InChIKey is VRGQQLFRUKMDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-(4-pentylphenyl)benzoic acid?
4-(4-pentylphenyl)benzoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylphenyl)benzoic acid is sourced from PubChem (CID 2063335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).