3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one

C13H19NO2 — CID 135446466

IUPAC3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NCCCC2)=C(O)C1
InChIInChI=1S/C13H19NO2/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9/h15H,3-8H2,1-2H3
InChIKeyPSKPOCYTPJHELF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.81
Rot. Bonds1

About 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one (PubChem CID 135446466) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
PubChem CID135446466
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NCCCC2)=C(O)C1
InChIInChI=1S/C13H19NO2/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9/h15H,3-8H2,1-2H3
InChIKeyPSKPOCYTPJHELF-UHFFFAOYSA-N
XLogP2.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butanoyl-5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one
CID 135423493
2-Butanoyl-3-(butylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 135423494
6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135519983
2-[(Cyclohexylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 135401625
2-{1-[(1-Hydroxybutan-2-yl)amino]propylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135435903
2-[(Hexylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 135435891
2-Butanoyl-3-(hexylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 135423495
2-((Butylamino)methylene)-5,5-dimethylcyclohexane-1,3-dione
CID 135500452
3-Hydroxy-5,5-dimethyl-2-(pentyliminomethyl)cyclohex-2-en-1-one
CID 145981165
Cambridge id 5575214
CID 135439136
Cambridge id 5983765
CID 135438969
5,5-Dimethyl-2-[1-(methylamino)butylidene]cyclohexane-1,3-dione
CID 135421522

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one (CID 135446466) is 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(C2=NCCCC2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
The InChIKey is PSKPOCYTPJHELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9/h15H,3-8H2,1-2H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135446466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).