methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate

C12H18O3 — CID 131859535

IUPACmethyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C(C)C)CCC(C)=CC1=O
InChIInChI=1S/C12H18O3/c1-8(2)12(11(14)15-4)6-5-9(3)7-10(12)13/h7-8H,5-6H2,1-4H3
InChIKeyLGAJXSDGMBMIPH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds2

About methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate

methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 131859535) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID131859535
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C(C)C)CCC(C)=CC1=O
InChIInChI=1S/C12H18O3/c1-8(2)12(11(14)15-4)6-5-9(3)7-10(12)13/h7-8H,5-6H2,1-4H3
InChIKeyLGAJXSDGMBMIPH-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-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

methyl 2-methyl-4-oxo-1-propan-2-ylcyclohex-2-ene-1-carboxylate
CID 131859536
methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
CID 174604024
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11834292
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57326931
methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
CID 13332544
methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 139039644
methyl (1R)-1-[(R)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 11242578
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate (CID 131859535) is methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate is COC(=O)C1(C(C)C)CCC(C)=CC1=O.
What is the InChIKey of methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is LGAJXSDGMBMIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)12(11(14)15-4)6-5-9(3)7-10(12)13/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate?
methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 131859535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).