3-benzyl-4-methylbenzoic acid

C15H14O2 — CID 22349488

IUPAC3-benzyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1ccccc1
InChIInChI=1S/C15H14O2/c1-11-7-8-13(15(16)17)10-14(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,16,17)
InChIKeyMPPPCZDZSXQVGG-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.28
Rot. Bonds3

About 3-benzyl-4-methylbenzoic acid

3-benzyl-4-methylbenzoic acid (PubChem CID 22349488) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-benzyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-benzyl-4-methylbenzoic acid
PubChem CID22349488
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name3-benzyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1ccccc1
InChIInChI=1S/C15H14O2/c1-11-7-8-13(15(16)17)10-14(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,16,17)
InChIKeyMPPPCZDZSXQVGG-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
CID 123763609
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 134621737
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
3-benzyl-4-methyl-5-propanoylbenzoic acid
CID 101451110

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methylbenzoic acid?
The IUPAC name of 3-benzyl-4-methylbenzoic acid (CID 22349488) is 3-benzyl-4-methylbenzoic acid.
What is the SMILES notation for 3-benzyl-4-methylbenzoic acid?
The canonical SMILES for 3-benzyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-methylbenzoic acid?
The InChIKey is MPPPCZDZSXQVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-11-7-8-13(15(16)17)10-14(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,16,17).
What are the key properties of 3-benzyl-4-methylbenzoic acid?
3-benzyl-4-methylbenzoic acid has a molecular weight of 226.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methylbenzoic acid is sourced from PubChem (CID 22349488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).