1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one

C14H19NO — CID 11252936

IUPAC1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1C(C=C=C)CCC
InChIInChI=1S/C14H19NO/c1-4-7-12(8-5-2)15-13(9-6-3)10-11-14(15)16/h3,7,12-13H,1,5,8-11H2,2H3
InChIKeyADHVHKVGVIWSJC-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.51
Rot. Bonds5

About 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one

1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one (PubChem CID 11252936) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one
PubChem CID11252936
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1C(C=C=C)CCC
InChIInChI=1S/C14H19NO/c1-4-7-12(8-5-2)15-13(9-6-3)10-11-14(15)16/h3,7,12-13H,1,5,8-11H2,2H3
InChIKeyADHVHKVGVIWSJC-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one?
The IUPAC name of 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one (CID 11252936) is 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one.
What is the SMILES notation for 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one?
The canonical SMILES for 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one is C#CCC1CCC(=O)N1C(C=C=C)CCC.
What is the InChIKey of 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one?
The InChIKey is ADHVHKVGVIWSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-7-12(8-5-2)15-13(9-6-3)10-11-14(15)16/h3,7,12-13H,1,5,8-11H2,2H3.
What are the key properties of 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one?
1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one is sourced from PubChem (CID 11252936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).