methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate

C11H16O4 — CID 133054096

IUPACmethyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate
SMILESCOC(=O)C1(C2CCC(=O)CC2)COC1
InChIInChI=1S/C11H16O4/c1-14-10(13)11(6-15-7-11)8-2-4-9(12)5-3-8/h8H,2-7H2,1H3
InChIKeyWFBYOKJCTXOQEZ-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.94
Rot. Bonds2

About methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate

methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate (PubChem CID 133054096) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate
PubChem CID133054096
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate
SMILESCOC(=O)C1(C2CCC(=O)CC2)COC1
InChIInChI=1S/C11H16O4/c1-14-10(13)11(6-15-7-11)8-2-4-9(12)5-3-8/h8H,2-7H2,1H3
InChIKeyWFBYOKJCTXOQEZ-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-oxocyclohexyl)oxetane-3-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 3-cyclobutyloxetane-3-carboxylate
CID 116873575
methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
CID 54357445
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
methyl 1-(3-cyclobutyloxetan-3-yl)cyclobutane-1-carboxylate
CID 116875046
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
CID 86087794
methyl 4-fluoro-1,3-dioxolane-4-carboxylate
CID 134599825
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate
CID 134922402
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 124858995

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate?
The IUPAC name of methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate (CID 133054096) is methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate?
The canonical SMILES for methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate is COC(=O)C1(C2CCC(=O)CC2)COC1.
What is the InChIKey of methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate?
The InChIKey is WFBYOKJCTXOQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-10(13)11(6-15-7-11)8-2-4-9(12)5-3-8/h8H,2-7H2,1H3.
What are the key properties of methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate?
methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate is sourced from PubChem (CID 133054096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).