Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate

C11H16O3 — CID 12576900

IUPACmethyl 2,4,4-trimethyl-6-oxocyclohexene-1-carboxylate
SMILESCC1=C(C(=O)CC(C1)(C)C)C(=O)OC
InChIInChI=1S/C11H16O3/c1-7-5-11(2,3)6-8(12)9(7)10(13)14-4/h5-6H2,1-4H3
InChIKeyNRQHBEIJFHZERL-UHFFFAOYSA-N
MW196.24 g/mol
LogP1.70
Rot. Bonds2

About Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate

Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate (PubChem CID 12576900) has the molecular formula C11H16O3 and a molecular weight of 196.24 g/mol. Its IUPAC name is methyl 2,4,4-trimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound NameMethyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate
PubChem CID12576900
Molecular FormulaC11H16O3
Molecular Weight196.24 g/mol
Exact Mass196.11
IUPAC Namemethyl 2,4,4-trimethyl-6-oxocyclohexene-1-carboxylate
SMILESCC1=C(C(=O)CC(C1)(C)C)C(=O)OC
InChIInChI=1S/C11H16O3/c1-7-5-11(2,3)6-8(12)9(7)10(13)14-4/h5-6H2,1-4H3
InChIKeyNRQHBEIJFHZERL-UHFFFAOYSA-N
XLogP1.70
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity310

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
Tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134142606
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751
Methyl 5-[3-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)propyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134152056
Methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate
CID 134157495
ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
CID 166635279

Frequently Asked Questions

What is the IUPAC name of Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate?
The IUPAC name of Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate (CID 12576900) is methyl 2,4,4-trimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate?
The canonical SMILES for Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate is CC1=C(C(=O)CC(C1)(C)C)C(=O)OC.
What is the InChIKey of Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate?
The InChIKey is NRQHBEIJFHZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-11(2,3)6-8(12)9(7)10(13)14-4/h5-6H2,1-4H3.
What are the key properties of Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate?
Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate has a molecular weight of 196.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2,4,4-trimethyl-6-oxo-1-cyclohexene-1-carboxylate is sourced from PubChem (CID 12576900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).