[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate

C11H13NO3 — CID 134849878

IUPAC[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate
SMILESN#C/C=C/CCOC(=O)C1CCCC1=O
InChIInChI=1S/C11H13NO3/c12-7-2-1-3-8-15-11(14)9-5-4-6-10(9)13/h1-2,9H,3-6,8H2/b2-1+
InChIKeyGSLOKLAZRQNHAL-OWOJBTEDSA-N
MW207.23 g/mol
LogP1.37
Rot. Bonds4

About [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate

[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate (PubChem CID 134849878) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate
PubChem CID134849878
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate
SMILESN#C/C=C/CCOC(=O)C1CCCC1=O
InChIInChI=1S/C11H13NO3/c12-7-2-1-3-8-15-11(14)9-5-4-6-10(9)13/h1-2,9H,3-6,8H2/b2-1+
InChIKeyGSLOKLAZRQNHAL-OWOJBTEDSA-N
XLogP1.37
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
CID 54362657
2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate
CID 59360412
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate
CID 101406587
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
2-oxocyclopentane-1-carbothioic S-acid
CID 19374959
N-(2-methoxyethyl)-2-oxocyclopentane-1-carboxamide
CID 135145187
2-prop-2-ynoylcyclopentan-1-one
CID 87547877
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
2-acetylcyclododecan-1-one
CID 4255606
1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
CID 154092902

Frequently Asked Questions

What is the IUPAC name of [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate?
The IUPAC name of [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate (CID 134849878) is [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate?
The canonical SMILES for [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate is N#C/C=C/CCOC(=O)C1CCCC1=O.
What is the InChIKey of [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate?
The InChIKey is GSLOKLAZRQNHAL-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H13NO3/c12-7-2-1-3-8-15-11(14)9-5-4-6-10(9)13/h1-2,9H,3-6,8H2/b2-1+.
What are the key properties of [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate?
[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134849878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).