3-methylbenzoic acid

C8H8O2 — CID 7418

IUPAC3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyGPSDUZXPYCFOSQ-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.69
Rot. Bonds1

About 3-methylbenzoic acid

3-methylbenzoic acid (PubChem CID 7418) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-methylbenzoic acid.

Molecular Properties

Compound Name3-methylbenzoic acid
PubChem CID7418
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyGPSDUZXPYCFOSQ-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoic acid?
The IUPAC name of 3-methylbenzoic acid (CID 7418) is 3-methylbenzoic acid.
What is the SMILES notation for 3-methylbenzoic acid?
The canonical SMILES for 3-methylbenzoic acid is Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-methylbenzoic acid?
The InChIKey is GPSDUZXPYCFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10).
What are the key properties of 3-methylbenzoic acid?
3-methylbenzoic acid has a molecular weight of 136.15 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoic acid is sourced from PubChem (CID 7418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).