Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate

C12H16O3 — CID 12140614

IUPACprop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate
SMILESCC1=CCCC1(C(=O)C)C(=O)OCC=C
InChIInChI=1S/C12H16O3/c1-4-8-15-11(14)12(10(3)13)7-5-6-9(12)2/h4,6H,1,5,7-8H2,2-3H3
InChIKeyAEOFWARMUXCYFY-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.60
Rot. Bonds5

About Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate

Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate (PubChem CID 12140614) has the molecular formula C12H16O3 and a molecular weight of 208.25 g/mol. Its IUPAC name is prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound NameProp-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate
PubChem CID12140614
Molecular FormulaC12H16O3
Molecular Weight208.25 g/mol
Exact Mass208.11
IUPAC Nameprop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate
SMILESCC1=CCCC1(C(=O)C)C(=O)OCC=C
InChIInChI=1S/C12H16O3/c1-4-8-15-11(14)12(10(3)13)7-5-6-9(12)2/h4,6H,1,5,7-8H2,2-3H3
InChIKeyAEOFWARMUXCYFY-UHFFFAOYSA-N
XLogP1.60
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity328

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate?
The IUPAC name of Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate (CID 12140614) is prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate is CC1=CCCC1(C(=O)C)C(=O)OCC=C.
What is the InChIKey of Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate?
The InChIKey is AEOFWARMUXCYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-8-15-11(14)12(10(3)13)7-5-6-9(12)2/h4,6H,1,5,7-8H2,2-3H3.
What are the key properties of Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate?
Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate has a molecular weight of 208.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Prop-2-enyl 1-acetyl-2-methylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 12140614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).