5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one

C12H17NO — CID 142590994

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one
SMILESC=C/C(=C\C=C/C)C1CCC(=O)N1C
InChIInChI=1S/C12H17NO/c1-4-6-7-10(5-2)11-8-9-12(14)13(11)3/h4-7,11H,2,8-9H2,1,3H3/b6-4-,10-7+
InChIKeyLIQZYPJHJPJXTH-BSAFSDHNSA-N
MW191.27 g/mol
LogP2.30
Rot. Bonds3

About 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one

5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one (PubChem CID 142590994) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one
PubChem CID142590994
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one
SMILESC=C/C(=C\C=C/C)C1CCC(=O)N1C
InChIInChI=1S/C12H17NO/c1-4-6-7-10(5-2)11-8-9-12(14)13(11)3/h4-7,11H,2,8-9H2,1,3H3/b6-4-,10-7+
InChIKeyLIQZYPJHJPJXTH-BSAFSDHNSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one (CID 142590994) is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one is C=C/C(=C\C=C/C)C1CCC(=O)N1C.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one?
The InChIKey is LIQZYPJHJPJXTH-BSAFSDHNSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-6-7-10(5-2)11-8-9-12(14)13(11)3/h4-7,11H,2,8-9H2,1,3H3/b6-4-,10-7+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one?
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one has a molecular weight of 191.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 142590994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).