methyl 3-methylbenzoate

C9H10O2 — CID 7435

IUPACmethyl 3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1
InChIInChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
InChIKeyCPXCDEMFNPKOEF-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.78
Rot. Bonds1

About methyl 3-methylbenzoate

methyl 3-methylbenzoate (PubChem CID 7435) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is methyl 3-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-methylbenzoate
PubChem CID7435
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namemethyl 3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1
InChIInChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
InChIKeyCPXCDEMFNPKOEF-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbenzoate?
The IUPAC name of methyl 3-methylbenzoate (CID 7435) is methyl 3-methylbenzoate.
What is the SMILES notation for methyl 3-methylbenzoate?
The canonical SMILES for methyl 3-methylbenzoate is COC(=O)c1cccc(C)c1.
What is the InChIKey of methyl 3-methylbenzoate?
The InChIKey is CPXCDEMFNPKOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3.
What are the key properties of methyl 3-methylbenzoate?
methyl 3-methylbenzoate has a molecular weight of 150.18 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbenzoate is sourced from PubChem (CID 7435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).