methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate

C13H20O3 — CID 21149867

IUPACmethyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate
SMILESC=C(C)C1CC(=O)C(C)C(CC(=O)OC)C1
InChIInChI=1S/C13H20O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-11H,1,5-7H2,2-4H3
InChIKeyWUMWBENNYNYNCU-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate

methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate (PubChem CID 21149867) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate
PubChem CID21149867
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate
SMILESC=C(C)C1CC(=O)C(C)C(CC(=O)OC)C1
InChIInChI=1S/C13H20O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-11H,1,5-7H2,2-4H3
InChIKeyWUMWBENNYNYNCU-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate 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 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate?
The IUPAC name of methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate (CID 21149867) is methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate.
What is the SMILES notation for methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate?
The canonical SMILES for methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate is C=C(C)C1CC(=O)C(C)C(CC(=O)OC)C1.
What is the InChIKey of methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate?
The InChIKey is WUMWBENNYNYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-11H,1,5-7H2,2-4H3.
What are the key properties of methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate?
methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate is sourced from PubChem (CID 21149867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).