(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate

C11H14O3 — CID 13102760

IUPAC(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate
SMILESC=CCC1=C(C)C(OC(C)=O)CC1=O
InChIInChI=1S/C11H14O3/c1-4-5-9-7(2)11(6-10(9)13)14-8(3)12/h4,11H,1,5-6H2,2-3H3
InChIKeyMDFPPPIHFJPKRF-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.78
Rot. Bonds3

About (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate (PubChem CID 13102760) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate
PubChem CID13102760
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate
SMILESC=CCC1=C(C)C(OC(C)=O)CC1=O
InChIInChI=1S/C11H14O3/c1-4-5-9-7(2)11(6-10(9)13)14-8(3)12/h4,11H,1,5-6H2,2-3H3
InChIKeyMDFPPPIHFJPKRF-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 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 (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate?
The IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate (CID 13102760) is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate?
The canonical SMILES for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate is C=CCC1=C(C)C(OC(C)=O)CC1=O.
What is the InChIKey of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate?
The InChIKey is MDFPPPIHFJPKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-5-9-7(2)11(6-10(9)13)14-8(3)12/h4,11H,1,5-6H2,2-3H3.
What are the key properties of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate?
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 13102760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).