3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one

C10H15NO3 — CID 130006638

IUPAC3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one
SMILESCCCC1(C)NC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C10H15NO3/c1-4-5-10(3)8(13)7(6(2)12)9(14)11-10/h13H,4-5H2,1-3H3,(H,11,14)
InChIKeyYISOERCXVXXXLG-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.08
Rot. Bonds3

About 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one

3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one (PubChem CID 130006638) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one
PubChem CID130006638
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one
SMILESCCCC1(C)NC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C10H15NO3/c1-4-5-10(3)8(13)7(6(2)12)9(14)11-10/h13H,4-5H2,1-3H3,(H,11,14)
InChIKeyYISOERCXVXXXLG-UHFFFAOYSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 54678599
Tenuazonic Acid
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CID 54723289
3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one
CID 54734784
3-acetyl-4-hydroxy-5-isobutyl-1,5-dihydro-2H-pyrrol-2-one
CID 54693243
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(2S)-4-acetyl-2-[(2R)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
CID 54711000
Tenuazonic acid-(acetyl-13C2)
CID 117065360
4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
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3-(1-Hydroxyethyliden)-6,6-dimethylpiperidine-2,4-dione
CID 129708368
(2R)-4-acetyl-2-[(2R)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
CID 54687017
(S)-3-Acetyl-4-hydroxy-5-isobutyl-1,5-dihydro-2H-pyrrol-2-one
CID 122397120

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one (CID 130006638) is 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one is CCCC1(C)NC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one?
The InChIKey is YISOERCXVXXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-5-10(3)8(13)7(6(2)12)9(14)11-10/h13H,4-5H2,1-3H3,(H,11,14).
What are the key properties of 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one?
3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one has a molecular weight of 197.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one is sourced from PubChem (CID 130006638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).