methyl 4-cyclohexyl-4-oxobut-2-enoate

C11H16O3 — CID 53411542

IUPACmethyl 4-cyclohexyl-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)C1CCCCC1
InChIInChI=1S/C11H16O3/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyKCWWYIWRHMLBOX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About methyl 4-cyclohexyl-4-oxobut-2-enoate

methyl 4-cyclohexyl-4-oxobut-2-enoate (PubChem CID 53411542) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 4-cyclohexyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-4-oxobut-2-enoate
PubChem CID53411542
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 4-cyclohexyl-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)C1CCCCC1
InChIInChI=1S/C11H16O3/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyKCWWYIWRHMLBOX-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-cyclohexyl-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-4-oxobut-2-enoate?
The IUPAC name of methyl 4-cyclohexyl-4-oxobut-2-enoate (CID 53411542) is methyl 4-cyclohexyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-cyclohexyl-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-cyclohexyl-4-oxobut-2-enoate is COC(=O)C=CC(=O)C1CCCCC1.
What is the InChIKey of methyl 4-cyclohexyl-4-oxobut-2-enoate?
The InChIKey is KCWWYIWRHMLBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3.
What are the key properties of methyl 4-cyclohexyl-4-oxobut-2-enoate?
methyl 4-cyclohexyl-4-oxobut-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-4-oxobut-2-enoate is sourced from PubChem (CID 53411542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).