methyl 4-methyl-3-oxocyclohexene-1-carboxylate

C9H12O3 — CID 12943252

IUPACmethyl 4-methyl-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)CC1
InChIInChI=1S/C9H12O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h5-6H,3-4H2,1-2H3
InChIKeyXWPJZVZHJMNGNH-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About methyl 4-methyl-3-oxocyclohexene-1-carboxylate

methyl 4-methyl-3-oxocyclohexene-1-carboxylate (PubChem CID 12943252) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 4-methyl-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-oxocyclohexene-1-carboxylate
PubChem CID12943252
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 4-methyl-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)CC1
InChIInChI=1S/C9H12O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h5-6H,3-4H2,1-2H3
InChIKeyXWPJZVZHJMNGNH-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate
CID 10730042
methyl 3-tert-butylcyclopentene-1-carboxylate
CID 15330595
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909
(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
CID 10537228
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid
CID 10588376
methyl (4E)-3-oxo-4-(pyridin-4-ylmethylidene)cyclohexene-1-carboxylate
CID 10538183
methyl 6,7-dihydro-1-benzothiophene-5-carboxylate
CID 14501982
methyl 4,5-dihydro-1-benzothiophene-6-carboxylate
CID 10512017
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
CID 71108999

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 4-methyl-3-oxocyclohexene-1-carboxylate (CID 12943252) is methyl 4-methyl-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-methyl-3-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(=O)C(C)CC1.
What is the InChIKey of methyl 4-methyl-3-oxocyclohexene-1-carboxylate?
The InChIKey is XWPJZVZHJMNGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 4-methyl-3-oxocyclohexene-1-carboxylate?
methyl 4-methyl-3-oxocyclohexene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 12943252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).