5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one

C14H23NO — CID 142840970

IUPAC5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one
SMILESO=C1CCC(/C=C/CCC2CCCCC2)N1
InChIInChI=1S/C14H23NO/c16-14-11-10-13(15-14)9-5-4-8-12-6-2-1-3-7-12/h5,9,12-13H,1-4,6-8,10-11H2,(H,15,16)/b9-5+
InChIKeyADYQECPBEAVOTP-WEVVVXLNSA-N
MW221.34 g/mol
LogP3.18
Rot. Bonds4

About 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one

5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one (PubChem CID 142840970) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one
PubChem CID142840970
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one
SMILESO=C1CCC(/C=C/CCC2CCCCC2)N1
InChIInChI=1S/C14H23NO/c16-14-11-10-13(15-14)9-5-4-8-12-6-2-1-3-7-12/h5,9,12-13H,1-4,6-8,10-11H2,(H,15,16)/b9-5+
InChIKeyADYQECPBEAVOTP-WEVVVXLNSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one?
The IUPAC name of 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one (CID 142840970) is 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one is O=C1CCC(/C=C/CCC2CCCCC2)N1.
What is the InChIKey of 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one?
The InChIKey is ADYQECPBEAVOTP-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H23NO/c16-14-11-10-13(15-14)9-5-4-8-12-6-2-1-3-7-12/h5,9,12-13H,1-4,6-8,10-11H2,(H,15,16)/b9-5+.
What are the key properties of 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one?
5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-cyclohexylbut-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 142840970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).