4-(4-nonylphenyl)benzoic acid

C22H28O2 — CID 3092138

IUPAC4-(4-nonylphenyl)benzoic acid
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(23)24/h10-17H,2-9H2,1H3,(H,23,24)
InChIKeyJEDSQOLKNJLVRX-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.34
Rot. Bonds10

About 4-(4-nonylphenyl)benzoic acid

4-(4-nonylphenyl)benzoic acid (PubChem CID 3092138) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4-(4-nonylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-nonylphenyl)benzoic acid
PubChem CID3092138
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name4-(4-nonylphenyl)benzoic acid
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(23)24/h10-17H,2-9H2,1H3,(H,23,24)
InChIKeyJEDSQOLKNJLVRX-UHFFFAOYSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.34
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-nonylphenyl)benzoic acid?
The IUPAC name of 4-(4-nonylphenyl)benzoic acid (CID 3092138) is 4-(4-nonylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-nonylphenyl)benzoic acid?
The canonical SMILES for 4-(4-nonylphenyl)benzoic acid is CCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-nonylphenyl)benzoic acid?
The InChIKey is JEDSQOLKNJLVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(23)24/h10-17H,2-9H2,1H3,(H,23,24).
What are the key properties of 4-(4-nonylphenyl)benzoic acid?
4-(4-nonylphenyl)benzoic acid has a molecular weight of 324.46 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nonylphenyl)benzoic acid is sourced from PubChem (CID 3092138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).