4-(4-heptylphenyl)benzoic acid

C20H24O2 — CID 3086355

IUPAC4-(4-heptylphenyl)benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3,(H,21,22)
InChIKeyXVROSBHWACAQRL-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.56
Rot. Bonds8

About 4-(4-heptylphenyl)benzoic acid

4-(4-heptylphenyl)benzoic acid (PubChem CID 3086355) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-(4-heptylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-heptylphenyl)benzoic acid
PubChem CID3086355
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name4-(4-heptylphenyl)benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3,(H,21,22)
InChIKeyXVROSBHWACAQRL-UHFFFAOYSA-N
XLogP5.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.56
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-heptylphenyl)benzoic acid?
The IUPAC name of 4-(4-heptylphenyl)benzoic acid (CID 3086355) is 4-(4-heptylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-heptylphenyl)benzoic acid?
The canonical SMILES for 4-(4-heptylphenyl)benzoic acid is CCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-heptylphenyl)benzoic acid?
The InChIKey is XVROSBHWACAQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3,(H,21,22).
What are the key properties of 4-(4-heptylphenyl)benzoic acid?
4-(4-heptylphenyl)benzoic acid has a molecular weight of 296.41 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptylphenyl)benzoic acid is sourced from PubChem (CID 3086355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).