3-methylbenzoate

C8H7O2- — CID 6946312

IUPAC3-methylbenzoate
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)/p-1
InChIKeyGPSDUZXPYCFOSQ-UHFFFAOYSA-M
MW135.14 g/mol
LogP0.36
Rot. Bonds1

About 3-methylbenzoate

3-methylbenzoate (PubChem CID 6946312) has the molecular formula C8H7O2- and a molecular weight of 135.14 g/mol. Its IUPAC name is 3-methylbenzoate.

Molecular Properties

Compound Name3-methylbenzoate
PubChem CID6946312
Molecular FormulaC8H7O2-
Molecular Weight135.14 g/mol
Exact Mass135.05
IUPAC Name3-methylbenzoate
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)/p-1
InChIKeyGPSDUZXPYCFOSQ-UHFFFAOYSA-M
XLogP0.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoate?
The IUPAC name of 3-methylbenzoate (CID 6946312) is 3-methylbenzoate.
What is the SMILES notation for 3-methylbenzoate?
The canonical SMILES for 3-methylbenzoate is Cc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-methylbenzoate?
The InChIKey is GPSDUZXPYCFOSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1.
What are the key properties of 3-methylbenzoate?
3-methylbenzoate has a molecular weight of 135.14 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoate is sourced from PubChem (CID 6946312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).