1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one

C12H19NO — CID 135078422

IUPAC1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one
SMILESCCCC/C=C/C=C/N1CCCC1=O
InChIInChI=1S/C12H19NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h5-7,10H,2-4,8-9,11H2,1H3/b6-5+,10-7+
InChIKeyRXWAKFQTZMYFKB-WEYXYWBQSA-N
MW193.29 g/mol
LogP2.87
Rot. Bonds5

About 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one

1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one (PubChem CID 135078422) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one
PubChem CID135078422
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one
SMILESCCCC/C=C/C=C/N1CCCC1=O
InChIInChI=1S/C12H19NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h5-7,10H,2-4,8-9,11H2,1H3/b6-5+,10-7+
InChIKeyRXWAKFQTZMYFKB-WEYXYWBQSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one (CID 135078422) is 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one is CCCC/C=C/C=C/N1CCCC1=O.
What is the InChIKey of 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one?
The InChIKey is RXWAKFQTZMYFKB-WEYXYWBQSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h5-7,10H,2-4,8-9,11H2,1H3/b6-5+,10-7+.
What are the key properties of 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one?
1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-octa-1,3-dienyl]pyrrolidin-2-one is sourced from PubChem (CID 135078422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).