1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one

C15H23NO2 — CID 79885059

IUPAC1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one
SMILESCc1cc(=O)cc(C)n1C1(CO)CCC(C)CC1
InChIInChI=1S/C15H23NO2/c1-11-4-6-15(10-17,7-5-11)16-12(2)8-14(18)9-13(16)3/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeySPGBQFKDLAIKLV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.36
Rot. Bonds2

About 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one

1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one (PubChem CID 79885059) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one
PubChem CID79885059
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one
SMILESCc1cc(=O)cc(C)n1C1(CO)CCC(C)CC1
InChIInChI=1S/C15H23NO2/c1-11-4-6-15(10-17,7-5-11)16-12(2)8-14(18)9-13(16)3/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeySPGBQFKDLAIKLV-UHFFFAOYSA-N
XLogP2.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one (CID 79885059) is 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one is Cc1cc(=O)cc(C)n1C1(CO)CCC(C)CC1.
What is the InChIKey of 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one?
The InChIKey is SPGBQFKDLAIKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-4-6-15(10-17,7-5-11)16-12(2)8-14(18)9-13(16)3/h8-9,11,17H,4-7,10H2,1-3H3.
What are the key properties of 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one?
1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one has a molecular weight of 249.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 79885059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).