3-methyl-4-(4-octylphenyl)benzoic acid

C22H28O2 — CID 15951828

IUPAC3-methyl-4-(4-octylphenyl)benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C22H28O2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22(23)24)16-17(21)2/h10-16H,3-9H2,1-2H3,(H,23,24)
InChIKeyNXZPXJXEQBKXLP-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.26
Rot. Bonds9

About 3-methyl-4-(4-octylphenyl)benzoic acid

3-methyl-4-(4-octylphenyl)benzoic acid (PubChem CID 15951828) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-methyl-4-(4-octylphenyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-octylphenyl)benzoic acid
PubChem CID15951828
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name3-methyl-4-(4-octylphenyl)benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C22H28O2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22(23)24)16-17(21)2/h10-16H,3-9H2,1-2H3,(H,23,24)
InChIKeyNXZPXJXEQBKXLP-UHFFFAOYSA-N
XLogP6.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.26
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 3-methyl-4-(4-octylphenyl)benzoic acid?
The IUPAC name of 3-methyl-4-(4-octylphenyl)benzoic acid (CID 15951828) is 3-methyl-4-(4-octylphenyl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(4-octylphenyl)benzoic acid?
The canonical SMILES for 3-methyl-4-(4-octylphenyl)benzoic acid is CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 3-methyl-4-(4-octylphenyl)benzoic acid?
The InChIKey is NXZPXJXEQBKXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22(23)24)16-17(21)2/h10-16H,3-9H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-4-(4-octylphenyl)benzoic acid?
3-methyl-4-(4-octylphenyl)benzoic acid has a molecular weight of 324.46 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-octylphenyl)benzoic acid is sourced from PubChem (CID 15951828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).