methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate

C13H20O3 — CID 3745032

IUPACmethyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)CC1CC(C)C
InChIInChI=1S/C13H20O3/c1-8(2)5-10-7-11(14)6-9(3)12(10)13(15)16-4/h6,8,10,12H,5,7H2,1-4H3
InChIKeyFQHIARPBUGGJPJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate

methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 3745032) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID3745032
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)CC1CC(C)C
InChIInChI=1S/C13H20O3/c1-8(2)5-10-7-11(14)6-9(3)12(10)13(15)16-4/h6,8,10,12H,5,7H2,1-4H3
InChIKeyFQHIARPBUGGJPJ-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-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

Related Compounds

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
Ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 14869881
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
methyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145993821
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
Ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylatato
CID 223002
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate (CID 3745032) is methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1C(C)=CC(=O)CC1CC(C)C.
What is the InChIKey of methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is FQHIARPBUGGJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)5-10-7-11(14)6-9(3)12(10)13(15)16-4/h6,8,10,12H,5,7H2,1-4H3.
What are the key properties of methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 3745032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).