methyl 2-methyl-5-oxocyclohexene-1-carboxylate

C9H12O3 — CID 142933051

IUPACmethyl 2-methyl-5-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CCC(=O)C1
InChIInChI=1S/C9H12O3/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H2,1-2H3
InChIKeyJWFFRYVRONLVJE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds1

About methyl 2-methyl-5-oxocyclohexene-1-carboxylate

methyl 2-methyl-5-oxocyclohexene-1-carboxylate (PubChem CID 142933051) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-methyl-5-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxocyclohexene-1-carboxylate
PubChem CID142933051
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-methyl-5-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CCC(=O)C1
InChIInChI=1S/C9H12O3/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H2,1-2H3
InChIKeyJWFFRYVRONLVJE-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
1-Cyclopentene-1-carboxylic acid, 2-methyl-, methyl ester
CID 11829529
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156
InChI=1/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h9H,2-5H2,1H
CID 54706345
Dimethyl cyclopent-1-ene-1,2-dicarboxylate
CID 324856
Methyl 2-methyl-3-oxocyclohex-1-ene-1-carboxylate
CID 11041105
2,2,2-Trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
CID 162410667
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, ethyl ester
CID 10726108
Methyl 6-oxocyclohex-1-ene-1-carboxylate
CID 11217360
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, methyl ester
CID 11768951

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxocyclohexene-1-carboxylate (CID 142933051) is methyl 2-methyl-5-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxocyclohexene-1-carboxylate is COC(=O)C1=C(C)CCC(=O)C1.
What is the InChIKey of methyl 2-methyl-5-oxocyclohexene-1-carboxylate?
The InChIKey is JWFFRYVRONLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxocyclohexene-1-carboxylate?
methyl 2-methyl-5-oxocyclohexene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 142933051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).