methyl 2-methylcyclohexane-1-carboxylate

C9H16O2 — CID 13173840

IUPACmethyl 2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1C
InChIInChI=1S/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyOKLPIZJSDADMHA-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.99
Rot. Bonds1

About methyl 2-methylcyclohexane-1-carboxylate

methyl 2-methylcyclohexane-1-carboxylate (PubChem CID 13173840) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylcyclohexane-1-carboxylate
PubChem CID13173840
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1C
InChIInChI=1S/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKeyOKLPIZJSDADMHA-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-methylcyclohexane-1-carboxylate (CID 13173840) is methyl 2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-methylcyclohexane-1-carboxylate is COC(=O)C1CCCCC1C.
What is the InChIKey of methyl 2-methylcyclohexane-1-carboxylate?
The InChIKey is OKLPIZJSDADMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-methylcyclohexane-1-carboxylate?
methyl 2-methylcyclohexane-1-carboxylate has a molecular weight of 156.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 13173840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).