ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate

C12H16O4 — CID 15852445

IUPACethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(/C=C/C(C)=O)CCCC1=O
InChIInChI=1S/C12H16O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyJGFVFTVUJQNNQA-SOFGYWHQSA-N
MW224.26 g/mol
LogP1.43
Rot. Bonds4

About ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate

ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate (PubChem CID 15852445) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
PubChem CID15852445
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(/C=C/C(C)=O)CCCC1=O
InChIInChI=1S/C12H16O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyJGFVFTVUJQNNQA-SOFGYWHQSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
(Z)-3-Hexenyl 2-oxocyclopentanecarboxylate
CID 11321772
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
methyl 1-[(E)-oct-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 11064911
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10777311
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868
methyl (1R)-1-[(E)-oct-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 100929059
tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 101417121
tert-butyl (1S)-1-[(Z)-4,4-dimethyl-3-oxopent-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 101417123

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate (CID 15852445) is ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate is CCOC(=O)C1(/C=C/C(C)=O)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is JGFVFTVUJQNNQA-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h6,8H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate?
ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[(E)-3-oxobut-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 15852445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).