2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one

C12H17NO3 — CID 89161987

IUPAC2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one
SMILESC=CC(=O)CCCCCN1C(=O)C=CC1O
InChIInChI=1S/C12H17NO3/c1-2-10(14)6-4-3-5-9-13-11(15)7-8-12(13)16/h2,7-8,11,15H,1,3-6,9H2
InChIKeyCGSWGZJPCMUOEZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.02
Rot. Bonds7

About 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one

2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one (PubChem CID 89161987) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one
PubChem CID89161987
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one
SMILESC=CC(=O)CCCCCN1C(=O)C=CC1O
InChIInChI=1S/C12H17NO3/c1-2-10(14)6-4-3-5-9-13-11(15)7-8-12(13)16/h2,7-8,11,15H,1,3-6,9H2
InChIKeyCGSWGZJPCMUOEZ-UHFFFAOYSA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one?
The IUPAC name of 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one (CID 89161987) is 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one is C=CC(=O)CCCCCN1C(=O)C=CC1O.
What is the InChIKey of 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one?
The InChIKey is CGSWGZJPCMUOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-10(14)6-4-3-5-9-13-11(15)7-8-12(13)16/h2,7-8,11,15H,1,3-6,9H2.
What are the key properties of 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one?
2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one has a molecular weight of 223.27 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one is sourced from PubChem (CID 89161987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).