1-hexyl-5-propan-2-ylpyridin-2-one

C14H23NO — CID 58592774

IUPAC1-hexyl-5-propan-2-ylpyridin-2-one
SMILESCCCCCCn1cc(C(C)C)ccc1=O
InChIInChI=1S/C14H23NO/c1-4-5-6-7-10-15-11-13(12(2)3)8-9-14(15)16/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyZGWGDYHGMYJXBZ-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.55
Rot. Bonds6

About 1-hexyl-5-propan-2-ylpyridin-2-one

1-hexyl-5-propan-2-ylpyridin-2-one (PubChem CID 58592774) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-hexyl-5-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-hexyl-5-propan-2-ylpyridin-2-one
PubChem CID58592774
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-hexyl-5-propan-2-ylpyridin-2-one
SMILESCCCCCCn1cc(C(C)C)ccc1=O
InChIInChI=1S/C14H23NO/c1-4-5-6-7-10-15-11-13(12(2)3)8-9-14(15)16/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyZGWGDYHGMYJXBZ-UHFFFAOYSA-N
XLogP3.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-propan-2-ylpyridin-2-one?
The IUPAC name of 1-hexyl-5-propan-2-ylpyridin-2-one (CID 58592774) is 1-hexyl-5-propan-2-ylpyridin-2-one.
What is the SMILES notation for 1-hexyl-5-propan-2-ylpyridin-2-one?
The canonical SMILES for 1-hexyl-5-propan-2-ylpyridin-2-one is CCCCCCn1cc(C(C)C)ccc1=O.
What is the InChIKey of 1-hexyl-5-propan-2-ylpyridin-2-one?
The InChIKey is ZGWGDYHGMYJXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-5-6-7-10-15-11-13(12(2)3)8-9-14(15)16/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 1-hexyl-5-propan-2-ylpyridin-2-one?
1-hexyl-5-propan-2-ylpyridin-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-propan-2-ylpyridin-2-one is sourced from PubChem (CID 58592774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).