1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one

C10H13NO — CID 126488737

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C=C(\C=C)N1CCCC1=O
InChIInChI=1S/C10H13NO/c1-3-6-9(4-2)11-8-5-7-10(11)12/h3-4,6H,1-2,5,7-8H2/b9-6+
InChIKeyBDDZTIXFGDUIKC-RMKNXTFCSA-N
MW163.22 g/mol
LogP1.86
Rot. Bonds3

About 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one

1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one (PubChem CID 126488737) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
PubChem CID126488737
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C=C(\C=C)N1CCCC1=O
InChIInChI=1S/C10H13NO/c1-3-6-9(4-2)11-8-5-7-10(11)12/h3-4,6H,1-2,5,7-8H2/b9-6+
InChIKeyBDDZTIXFGDUIKC-RMKNXTFCSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.86
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 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one (CID 126488737) is 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one is C=C/C=C(\C=C)N1CCCC1=O.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
The InChIKey is BDDZTIXFGDUIKC-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-6-9(4-2)11-8-5-7-10(11)12/h3-4,6H,1-2,5,7-8H2/b9-6+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one?
1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one has a molecular weight of 163.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 126488737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).