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

C17H29NO3 — CID 54734784

IUPAC3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one
SMILESCCCCCCCCCCC1(C)NC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-17(3)15(20)14(13(2)19)16(21)18-17/h20H,4-12H2,1-3H3,(H,18,21)
InChIKeyKPTJEYSNGRAZCX-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.81
Rot. Bonds10

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

3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one (PubChem CID 54734784) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one
PubChem CID54734784
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one
SMILESCCCCCCCCCCC1(C)NC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-17(3)15(20)14(13(2)19)16(21)18-17/h20H,4-12H2,1-3H3,(H,18,21)
InChIKeyKPTJEYSNGRAZCX-UHFFFAOYSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one?
The IUPAC name of 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one (CID 54734784) is 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one.
What is the SMILES notation for 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one?
The canonical SMILES for 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one is CCCCCCCCCCC1(C)NC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one?
The InChIKey is KPTJEYSNGRAZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-17(3)15(20)14(13(2)19)16(21)18-17/h20H,4-12H2,1-3H3,(H,18,21).
What are the key properties of 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one?
3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one has a molecular weight of 295.42 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-decyl-4-hydroxy-5-methyl-1H-pyrrol-2-one is sourced from PubChem (CID 54734784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).