5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one

C19H27NO3 — CID 135429776

IUPAC5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one
SMILESCC(=O)c1c(C)c(C)c(=O)n(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C19H27NO3/c1-12(2)8-7-9-13(3)10-11-20-18(22)15(5)14(4)17(16(6)21)19(20)23/h8,10,23H,7,9,11H2,1-6H3/b13-10+
InChIKeyIXLSOOWWYWSCIU-JLHYYAGUSA-N
MW317.43 g/mol
LogP4.07
Rot. Bonds6

About 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one

5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one (PubChem CID 135429776) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one
PubChem CID135429776
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one
SMILESCC(=O)c1c(C)c(C)c(=O)n(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C19H27NO3/c1-12(2)8-7-9-13(3)10-11-20-18(22)15(5)14(4)17(16(6)21)19(20)23/h8,10,23H,7,9,11H2,1-6H3/b13-10+
InChIKeyIXLSOOWWYWSCIU-JLHYYAGUSA-N
XLogP4.07
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one?
The IUPAC name of 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one (CID 135429776) is 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one.
What is the SMILES notation for 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one?
The canonical SMILES for 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one is CC(=O)c1c(C)c(C)c(=O)n(C/C=C(\C)CCC=C(C)C)c1O.
What is the InChIKey of 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one?
The InChIKey is IXLSOOWWYWSCIU-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)8-7-9-13(3)10-11-20-18(22)15(5)14(4)17(16(6)21)19(20)23/h8,10,23H,7,9,11H2,1-6H3/b13-10+.
What are the key properties of 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one?
5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one has a molecular weight of 317.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dimethylpyridin-2-one is sourced from PubChem (CID 135429776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).