1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one

C19H31NO2 — CID 91114211

IUPAC1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
SMILESCCCCC=CCN1C(=O)CCC1/C=C/C(=O)CCCCC
InChIInChI=1S/C19H31NO2/c1-3-5-7-8-10-16-20-17(13-15-19(20)22)12-14-18(21)11-9-6-4-2/h8,10,12,14,17H,3-7,9,11,13,15-16H2,1-2H3/b10-8?,14-12+
InChIKeySBVGKLWYQSMORM-ZMIWSCJLSA-N
MW305.46 g/mol
LogP4.43
Rot. Bonds11

About 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one

1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one (PubChem CID 91114211) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
PubChem CID91114211
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
SMILESCCCCC=CCN1C(=O)CCC1/C=C/C(=O)CCCCC
InChIInChI=1S/C19H31NO2/c1-3-5-7-8-10-16-20-17(13-15-19(20)22)12-14-18(21)11-9-6-4-2/h8,10,12,14,17H,3-7,9,11,13,15-16H2,1-2H3/b10-8?,14-12+
InChIKeySBVGKLWYQSMORM-ZMIWSCJLSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-Methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
CID 131873140
(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione
CID 135078769
(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione
CID 135078981
1-Pyrrolidin-1-yloctadec-2-ene-1,12-dione
CID 163023630
(5R)-5-[(E)-3-oxooct-1-enyl]-1-[2-tri(propan-2-yl)silyloxyethyl]pyrrolidin-2-one
CID 11350383
1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
CID 20647194
tert-butyl 2-[(E)-3-oxooct-1-enyl]pyrrolidine-1-carboxylate
CID 21516718
1-heptyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 21854874
Tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate
CID 57042113
1-[(Z)-4-oxonon-6-enyl]pyrrole-2,5-dione
CID 58173178
(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide
CID 58348987
1-[(Z)-hept-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 68235764

Frequently Asked Questions

What is the IUPAC name of 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one (CID 91114211) is 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one is CCCCC=CCN1C(=O)CCC1/C=C/C(=O)CCCCC.
What is the InChIKey of 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
The InChIKey is SBVGKLWYQSMORM-ZMIWSCJLSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-5-7-8-10-16-20-17(13-15-19(20)22)12-14-18(21)11-9-6-4-2/h8,10,12,14,17H,3-7,9,11,13,15-16H2,1-2H3/b10-8?,14-12+.
What are the key properties of 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one has a molecular weight of 305.46 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 91114211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).