3-methyl-5-(4-oxocyclohexyl)piperidin-4-one

C12H19NO2 — CID 91529942

IUPAC3-methyl-5-(4-oxocyclohexyl)piperidin-4-one
SMILESCC1CNCC(C2CCC(=O)CC2)C1=O
InChIInChI=1S/C12H19NO2/c1-8-6-13-7-11(12(8)15)9-2-4-10(14)5-3-9/h8-9,11,13H,2-7H2,1H3
InChIKeyKYLHHWFKGMVJBL-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.17
Rot. Bonds1

About 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one

3-methyl-5-(4-oxocyclohexyl)piperidin-4-one (PubChem CID 91529942) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one.

Molecular Properties

Compound Name3-methyl-5-(4-oxocyclohexyl)piperidin-4-one
PubChem CID91529942
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-methyl-5-(4-oxocyclohexyl)piperidin-4-one
SMILESCC1CNCC(C2CCC(=O)CC2)C1=O
InChIInChI=1S/C12H19NO2/c1-8-6-13-7-11(12(8)15)9-2-4-10(14)5-3-9/h8-9,11,13H,2-7H2,1H3
InChIKeyKYLHHWFKGMVJBL-UHFFFAOYSA-N
XLogP1.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6aR)-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-one;hydrochloride
CID 174161312
(3aS,6aR)-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-one;hydrochloride
CID 154724409
3-(4-methylcyclohexyl)piperidin-4-one
CID 114451713
4-piperidin-3-ylcyclohexan-1-one
CID 130987031
3-cyclopropylpiperidin-4-one
CID 130812685
2-cycloheptyl-7-methylcycloheptan-1-one
CID 154083547
(3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one
CID 55301354
4,6-dimethylcyclooctan-1-one
CID 130038288
5-methyl-3-azabicyclo[5.2.1]decan-10-one
CID 143710984
1,4,10,13-tetrazacyclooctadecane-7,16-dione
CID 156838374
4-spiro[4.5]decan-8-ylcyclohexan-1-one
CID 162454238
4-(4-methoxycyclohexyl)cyclohexan-1-one
CID 22492944

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one?
The IUPAC name of 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one (CID 91529942) is 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one.
What is the SMILES notation for 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one?
The canonical SMILES for 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one is CC1CNCC(C2CCC(=O)CC2)C1=O.
What is the InChIKey of 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one?
The InChIKey is KYLHHWFKGMVJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8-6-13-7-11(12(8)15)9-2-4-10(14)5-3-9/h8-9,11,13H,2-7H2,1H3.
What are the key properties of 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one?
3-methyl-5-(4-oxocyclohexyl)piperidin-4-one has a molecular weight of 209.29 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-oxocyclohexyl)piperidin-4-one is sourced from PubChem (CID 91529942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).