5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one

C12H19NO3 — CID 143584939

IUPAC5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one
SMILESCC(=O)CCCCCN1C(=O)C=CC1(C)O
InChIInChI=1S/C12H19NO3/c1-10(14)6-4-3-5-9-13-11(15)7-8-12(13,2)16/h7-8,16H,3-6,9H2,1-2H3
InChIKeyLZWGBTCESRXTCU-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds6

About 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one

5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one (PubChem CID 143584939) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one.

Molecular Properties

Compound Name5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one
PubChem CID143584939
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one
SMILESCC(=O)CCCCCN1C(=O)C=CC1(C)O
InChIInChI=1S/C12H19NO3/c1-10(14)6-4-3-5-9-13-11(15)7-8-12(13,2)16/h7-8,16H,3-6,9H2,1-2H3
InChIKeyLZWGBTCESRXTCU-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-5-hydroxy-5-methylpyrrol-2-one
CID 15275373
2-hydroxy-1-(6-oxooct-7-enyl)-2H-pyrrol-5-one
CID 89161987
2-hydroxy-1-(6-oxoheptyl)-2H-pyrrol-5-one
CID 143795451
5,5-Dimethyl-1-(6-oxoheptyl)pyrrol-2-one
CID 145322859
N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide
CID 146591614
1-Hept-6-enyl-5-hydroxy-5-methylpyrrol-2-one
CID 154691411
6-(2-Hydroxy-2-methyl-5-oxopyrrol-1-yl)hexanoic acid
CID 154691412
1-[(E)-6-oxonon-7-enyl]pyrrole-2,5-dione
CID 155715068
2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one
CID 159771643
5-hydroxy-5-methyl-1-[(Z)-octadec-9-enyl]pyrrol-2-one
CID 164781880
N-[2-(dimethylamino)ethyl]-6-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)-N-methylhexanamide
CID 145040760

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one?
The IUPAC name of 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one (CID 143584939) is 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one.
What is the SMILES notation for 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one?
The canonical SMILES for 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one is CC(=O)CCCCCN1C(=O)C=CC1(C)O.
What is the InChIKey of 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one?
The InChIKey is LZWGBTCESRXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10(14)6-4-3-5-9-13-11(15)7-8-12(13,2)16/h7-8,16H,3-6,9H2,1-2H3.
What are the key properties of 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one?
5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one has a molecular weight of 225.29 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-1-(6-oxoheptyl)pyrrol-2-one is sourced from PubChem (CID 143584939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).