1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one

C13H19NO3 — CID 134570285

IUPAC1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one
SMILESC=C(/C=C/C(=O)CCCN1CCCC1=O)OC
InChIInChI=1S/C13H19NO3/c1-11(17-2)7-8-12(15)5-3-9-14-10-4-6-13(14)16/h7-8H,1,3-6,9-10H2,2H3/b8-7+
InChIKeyIKEMUKYUWZCRPZ-BQYQJAHWSA-N
MW237.30 g/mol
LogP1.67
Rot. Bonds7

About 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one

1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one (PubChem CID 134570285) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one
PubChem CID134570285
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one
SMILESC=C(/C=C/C(=O)CCCN1CCCC1=O)OC
InChIInChI=1S/C13H19NO3/c1-11(17-2)7-8-12(15)5-3-9-14-10-4-6-13(14)16/h7-8H,1,3-6,9-10H2,2H3/b8-7+
InChIKeyIKEMUKYUWZCRPZ-BQYQJAHWSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one?
The IUPAC name of 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one (CID 134570285) is 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one is C=C(/C=C/C(=O)CCCN1CCCC1=O)OC.
What is the InChIKey of 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one?
The InChIKey is IKEMUKYUWZCRPZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO3/c1-11(17-2)7-8-12(15)5-3-9-14-10-4-6-13(14)16/h7-8H,1,3-6,9-10H2,2H3/b8-7+.
What are the key properties of 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one?
1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one is sourced from PubChem (CID 134570285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).