methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate

C11H18O3 — CID 10954529

IUPACmethyl 1-(2-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(C)=O)CCCCC1
InChIInChI=1S/C11H18O3/c1-9(12)8-11(10(13)14-2)6-4-3-5-7-11/h3-8H2,1-2H3
InChIKeyLUKOLQPGNXWNDJ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds3

About methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate

methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 10954529) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-oxopropyl)cyclohexane-1-carboxylate
PubChem CID10954529
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 1-(2-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(C)=O)CCCCC1
InChIInChI=1S/C11H18O3/c1-9(12)8-11(10(13)14-2)6-4-3-5-7-11/h3-8H2,1-2H3
InChIKeyLUKOLQPGNXWNDJ-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(2-oxopropyl)cyclohexane-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

Ethyl 2-oxocyclohexylacetate
CID 91229
Methyl 3-oxocyclohexane-1-carboxylate
CID 566099
Methyl (2-oxocyclohexyl)acetate
CID 587026
Methyl 2-(4-oxocyclohexyl)acetate
CID 21249113
Methyl 1-methylcyclohexanecarboxylate
CID 524785
Cyclohexanecarboxylic acid, 1,3-dimethyl-, methyl ester, (1R,3R)-rel-
CID 23255777
Cyclohexanecarboxylic acid, 1,3-dimethyl-, methyl ester, (1R,3S)-rel-
CID 56842493
1-(2-Methoxyethyl)-2-oxocyclohexanecarboxylic acid, ethyl ester
CID 317559
4-(1-Methylcyclohexyl)-4-oxobutanoic acid
CID 10512167
4-(4,4-Dimethylcyclohexyl)-4-oxobutanoic acid
CID 10584661
Methyl 3-(3-oxocyclohexyl)propanoate
CID 538977
methyl (1R)-3-oxocyclohexane-1-carboxylate
CID 12262818

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate (CID 10954529) is methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate is COC(=O)C1(CC(C)=O)CCCCC1.
What is the InChIKey of methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is LUKOLQPGNXWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(12)8-11(10(13)14-2)6-4-3-5-7-11/h3-8H2,1-2H3.
What are the key properties of methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate?
methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 10954529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).