methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C13H18O4 — CID 24977081

IUPACmethyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESC=CC1CCC(=O)C1(CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-10-5-6-11(15)13(10,12(16)17-3)8-7-9(2)14/h4,10H,1,5-8H2,2-3H3
InChIKeyRXJGBLPHOTZWSB-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 24977081) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID24977081
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESC=CC1CCC(=O)C1(CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-10-5-6-11(15)13(10,12(16)17-3)8-7-9(2)14/h4,10H,1,5-8H2,2-3H3
InChIKeyRXJGBLPHOTZWSB-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
CID 138475409
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
CID 10587555
trans-(2R,3S)-2,3-bis(ethenyl)-2-methylcyclopentan-1-one
CID 86338732
4-ethenyl-2,2,3,3-tetramethylcyclohexan-1-one
CID 141082850
cis-(2S,3S)-2,3-bis(ethenyl)-2-methylcyclopentan-1-one
CID 86338731
methyl 2-ethenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 10856457
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one
CID 10854806
methyl 1-(2-ethenoxyethyl)-2-oxocyclopentane-1-carboxylate
CID 10584641
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 24977081) is methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is C=CC1CCC(=O)C1(CCC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is RXJGBLPHOTZWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-10-5-6-11(15)13(10,12(16)17-3)8-7-9(2)14/h4,10H,1,5-8H2,2-3H3.
What are the key properties of methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 24977081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).