prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate

C10H12O3 — CID 10511568

IUPACprop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1CC=C(C)C1=O
InChIInChI=1S/C10H12O3/c1-3-6-13-10(12)8-5-4-7(2)9(8)11/h3-4,8H,1,5-6H2,2H3
InChIKeyQTJLSGPKRGBJAU-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.25
Rot. Bonds3

About prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate

prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 10511568) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID10511568
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameprop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1CC=C(C)C1=O
InChIInChI=1S/C10H12O3/c1-3-6-13-10(12)8-5-4-7(2)9(8)11/h3-4,8H,1,5-6H2,2H3
InChIKeyQTJLSGPKRGBJAU-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.25
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 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate (CID 10511568) is prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate is C=CCOC(=O)C1CC=C(C)C1=O.
What is the InChIKey of prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is QTJLSGPKRGBJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-6-13-10(12)8-5-4-7(2)9(8)11/h3-4,8H,1,5-6H2,2H3.
What are the key properties of prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10511568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).