methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate

C10H16O3 — CID 58456348

IUPACmethyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)CC1(C)C
InChIInChI=1S/C10H16O3/c1-10(2)6-7(11)4-5-8(10)9(12)13-3/h8H,4-6H2,1-3H3
InChIKeyVNJMCDQYRCNFIM-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds1

About methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate

methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 58456348) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate
PubChem CID58456348
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)CC1(C)C
InChIInChI=1S/C10H16O3/c1-10(2)6-7(11)4-5-8(10)9(12)13-3/h8H,4-6H2,1-3H3
InChIKeyVNJMCDQYRCNFIM-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,2-dimethyl-4-oxocyclohexane-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

Hedione
CID 102861
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
CID 11735763
Cmldbu00002581
CID 358296
Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Methyl 4-oxocyclohexanecarboxylate
CID 226643
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6R)-rel-
CID 44148952
Methyl 6-[3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexyl]-6-oxohexanoate
CID 3743979
Dimethyl (R)-2-(3-oxocyclohexyl)malonate
CID 10082482
Methyl dihydrojasmonate, (+-)-trans-
CID 1738125
Methyl dihydrojasmonate, cis-(+)-
CID 1738122

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate (CID 58456348) is methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate is COC(=O)C1CCC(=O)CC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is VNJMCDQYRCNFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)6-7(11)4-5-8(10)9(12)13-3/h8H,4-6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate?
methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 58456348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).