5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one

C15H21NO — CID 166512658

IUPAC5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one
SMILESCC(C)=CCCC(C)/C=C/c1ccc(=O)[nH]c1
InChIInChI=1S/C15H21NO/c1-12(2)5-4-6-13(3)7-8-14-9-10-15(17)16-11-14/h5,7-11,13H,4,6H2,1-3H3,(H,16,17)/b8-7+
InChIKeyPSOQJHVHSIBMHO-BQYQJAHWSA-N
MW231.34 g/mol
LogP3.77
Rot. Bonds5

About 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one

5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one (PubChem CID 166512658) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one
PubChem CID166512658
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one
SMILESCC(C)=CCCC(C)/C=C/c1ccc(=O)[nH]c1
InChIInChI=1S/C15H21NO/c1-12(2)5-4-6-13(3)7-8-14-9-10-15(17)16-11-14/h5,7-11,13H,4,6H2,1-3H3,(H,16,17)/b8-7+
InChIKeyPSOQJHVHSIBMHO-BQYQJAHWSA-N
XLogP3.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one (CID 166512658) is 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one is CC(C)=CCCC(C)/C=C/c1ccc(=O)[nH]c1.
What is the InChIKey of 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one?
The InChIKey is PSOQJHVHSIBMHO-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(2)5-4-6-13(3)7-8-14-9-10-15(17)16-11-14/h5,7-11,13H,4,6H2,1-3H3,(H,16,17)/b8-7+.
What are the key properties of 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one?
5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one has a molecular weight of 231.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-3,7-dimethylocta-1,6-dienyl]-1H-pyridin-2-one is sourced from PubChem (CID 166512658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).