5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one

C9H15NO3 — CID 122484532

IUPAC5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one
SMILESCC1(O)C=CC(=O)N1CCCCO
InChIInChI=1S/C9H15NO3/c1-9(13)5-4-8(12)10(9)6-2-3-7-11/h4-5,11,13H,2-3,6-7H2,1H3
InChIKeyAEXBUKNPFZSUGF-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.13
Rot. Bonds4

About 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one

5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one (PubChem CID 122484532) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one.

Molecular Properties

Compound Name5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one
PubChem CID122484532
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one
SMILESCC1(O)C=CC(=O)N1CCCCO
InChIInChI=1S/C9H15NO3/c1-9(13)5-4-8(12)10(9)6-2-3-7-11/h4-5,11,13H,2-3,6-7H2,1H3
InChIKeyAEXBUKNPFZSUGF-UHFFFAOYSA-N
XLogP-0.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one?
The IUPAC name of 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one (CID 122484532) is 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one.
What is the SMILES notation for 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one?
The canonical SMILES for 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one is CC1(O)C=CC(=O)N1CCCCO.
What is the InChIKey of 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one?
The InChIKey is AEXBUKNPFZSUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(13)5-4-8(12)10(9)6-2-3-7-11/h4-5,11,13H,2-3,6-7H2,1H3.
What are the key properties of 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one?
5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one has a molecular weight of 185.22 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one is sourced from PubChem (CID 122484532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).