3-(3-methylphenyl)benzoic acid

C14H12O2 — CID 747832

IUPAC3-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyBJVLFJADOVATRU-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.36
Rot. Bonds2

About 3-(3-methylphenyl)benzoic acid

3-(3-methylphenyl)benzoic acid (PubChem CID 747832) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(3-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)benzoic acid
PubChem CID747832
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name3-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyBJVLFJADOVATRU-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)benzoic acid?
The IUPAC name of 3-(3-methylphenyl)benzoic acid (CID 747832) is 3-(3-methylphenyl)benzoic acid.
What is the SMILES notation for 3-(3-methylphenyl)benzoic acid?
The canonical SMILES for 3-(3-methylphenyl)benzoic acid is Cc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-methylphenyl)benzoic acid?
The InChIKey is BJVLFJADOVATRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 3-(3-methylphenyl)benzoic acid?
3-(3-methylphenyl)benzoic acid has a molecular weight of 212.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)benzoic acid is sourced from PubChem (CID 747832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).