5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one

C13H21NO2 — CID 159429240

IUPAC5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one
SMILESCCCCCC(O)c1c[nH]c(C)c(C)c1=O
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-12(15)11-8-14-10(3)9(2)13(11)16/h8,12,15H,4-7H2,1-3H3,(H,14,16)
InChIKeyMCARARGIZFKBFN-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.61
Rot. Bonds5

About 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one

5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one (PubChem CID 159429240) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one
PubChem CID159429240
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one
SMILESCCCCCC(O)c1c[nH]c(C)c(C)c1=O
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-12(15)11-8-14-10(3)9(2)13(11)16/h8,12,15H,4-7H2,1-3H3,(H,14,16)
InChIKeyMCARARGIZFKBFN-UHFFFAOYSA-N
XLogP2.61
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tridecan-7-yl-1H-pyrimidine-2,4-dione
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5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one
CID 55068890
2-hydroxy-5-(1-hydroxyhexyl)bicyclo[4.1.0]hepta-1,3,5-trien-7-one
CID 170619933
1-(2,3-dimethylphenyl)octan-1-ol
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1-(1,5-dimethylpyrazol-4-yl)tridecan-1-ol
CID 79569749
1-(1,5-dimethylpyrazol-4-yl)decan-1-ol
CID 79584764
1-(2,3,4,5,6-pentamethylphenyl)nonan-1-ol
CID 65426941
1-(1H-pyrrol-2-yl)octan-1-ol
CID 63749625
5-heptadecan-2-yl-4-hydroxy-1H-pyridin-2-one;hydrochloride
CID 70391888
1-(2,5-dimethylthiophen-3-yl)dodecan-1-ol
CID 65428689
1-(2,5-dimethylthiophen-3-yl)nonan-1-ol
CID 65149747

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one?
The IUPAC name of 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one (CID 159429240) is 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one is CCCCCC(O)c1c[nH]c(C)c(C)c1=O.
What is the InChIKey of 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one?
The InChIKey is MCARARGIZFKBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-5-6-7-12(15)11-8-14-10(3)9(2)13(11)16/h8,12,15H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one?
5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one has a molecular weight of 223.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyhexyl)-2,3-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 159429240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).