3-(3-oxohept-6-enyl)-1H-pyridin-4-one

C12H15NO2 — CID 86089741

IUPAC3-(3-oxohept-6-enyl)-1H-pyridin-4-one
SMILESC=CCCC(=O)CCc1c[nH]ccc1=O
InChIInChI=1S/C12H15NO2/c1-2-3-4-11(14)6-5-10-9-13-8-7-12(10)15/h2,7-9H,1,3-6H2,(H,13,15)
InChIKeyKNDRJQAIWVAABS-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.84
Rot. Bonds6

About 3-(3-oxohept-6-enyl)-1H-pyridin-4-one

3-(3-oxohept-6-enyl)-1H-pyridin-4-one (PubChem CID 86089741) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(3-oxohept-6-enyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(3-oxohept-6-enyl)-1H-pyridin-4-one
PubChem CID86089741
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(3-oxohept-6-enyl)-1H-pyridin-4-one
SMILESC=CCCC(=O)CCc1c[nH]ccc1=O
InChIInChI=1S/C12H15NO2/c1-2-3-4-11(14)6-5-10-9-13-8-7-12(10)15/h2,7-9H,1,3-6H2,(H,13,15)
InChIKeyKNDRJQAIWVAABS-UHFFFAOYSA-N
XLogP1.84
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-oxohept-6-enyl)-1H-pyridin-4-one?
The IUPAC name of 3-(3-oxohept-6-enyl)-1H-pyridin-4-one (CID 86089741) is 3-(3-oxohept-6-enyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(3-oxohept-6-enyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(3-oxohept-6-enyl)-1H-pyridin-4-one is C=CCCC(=O)CCc1c[nH]ccc1=O.
What is the InChIKey of 3-(3-oxohept-6-enyl)-1H-pyridin-4-one?
The InChIKey is KNDRJQAIWVAABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-4-11(14)6-5-10-9-13-8-7-12(10)15/h2,7-9H,1,3-6H2,(H,13,15).
What are the key properties of 3-(3-oxohept-6-enyl)-1H-pyridin-4-one?
3-(3-oxohept-6-enyl)-1H-pyridin-4-one has a molecular weight of 205.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxohept-6-enyl)-1H-pyridin-4-one is sourced from PubChem (CID 86089741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).