3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one

C19H26N2O3 — CID 3589786

IUPAC3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCCCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccnc1
InChIInChI=1S/C19H26N2O3/c1-3-4-5-6-7-8-12-21-17(15-10-9-11-20-13-15)16(14(2)22)18(23)19(21)24/h9-11,13,17,23H,3-8,12H2,1-2H3
InChIKeyKHVGPPWAHBXMSQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.73
Rot. Bonds9

About 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 3589786) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID3589786
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCCCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccnc1
InChIInChI=1S/C19H26N2O3/c1-3-4-5-6-7-8-12-21-17(15-10-9-11-20-13-15)16(14(2)22)18(23)19(21)24/h9-11,13,17,23H,3-8,12H2,1-2H3
InChIKeyKHVGPPWAHBXMSQ-UHFFFAOYSA-N
XLogP3.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
1-butyl-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631390
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 75792679
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
3-acetyl-4-hydroxy-1-octyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 4302366
4-hydroxy-3-(2-methylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631693
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one (CID 3589786) is 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one is CCCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccnc1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is KHVGPPWAHBXMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-4-5-6-7-8-12-21-17(15-10-9-11-20-13-15)16(14(2)22)18(23)19(21)24/h9-11,13,17,23H,3-8,12H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 330.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 3589786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).