5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one

C13H19NO2 — CID 159429239

IUPAC5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
SMILESCCCCCC(=O)c1c[nH]c(C)c(C)c1=O
InChIInChI=1S/C13H19NO2/c1-4-5-6-7-12(15)11-8-14-10(3)9(2)13(11)16/h8H,4-7H2,1-3H3,(H,14,16)
InChIKeyVGNDFTLALMATJK-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.75
Rot. Bonds5

About 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one

5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one (PubChem CID 159429239) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
PubChem CID159429239
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
SMILESCCCCCC(=O)c1c[nH]c(C)c(C)c1=O
InChIInChI=1S/C13H19NO2/c1-4-5-6-7-12(15)11-8-14-10(3)9(2)13(11)16/h8H,4-7H2,1-3H3,(H,14,16)
InChIKeyVGNDFTLALMATJK-UHFFFAOYSA-N
XLogP2.75
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid
CID 67784434
6-ethyl-3-heptanoyl-1H-quinolin-4-one
CID 44561074
5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one
CID 159429240
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
CID 142604491
1-(5-amino-1H-pyrazol-4-yl)nonan-1-one
CID 65360544
1-(5-amino-1H-pyrazol-4-yl)heptan-1-one
CID 65360495
2-methyl-4-(nonanoylamino)-1H-pyrrole-3-carboxylic acid
CID 82880759
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
CID 65448747
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(3,6-dimethylpyridazin-4-yl)hexan-1-one
CID 105087649
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-(7-ethyl-1H-indol-3-yl)octan-1-one
CID 43339303

Frequently Asked Questions

What is the IUPAC name of 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one?
The IUPAC name of 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one (CID 159429239) is 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one is CCCCCC(=O)c1c[nH]c(C)c(C)c1=O.
What is the InChIKey of 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one?
The InChIKey is VGNDFTLALMATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-6-7-12(15)11-8-14-10(3)9(2)13(11)16/h8H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one?
5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one has a molecular weight of 221.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 159429239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).