3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one

C12H20O3 — CID 146330801

IUPAC3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one
SMILESCC(C)C(=O)C1C(=O)CC(C)(C)CC1O
InChIInChI=1S/C12H20O3/c1-7(2)11(15)10-8(13)5-12(3,4)6-9(10)14/h7-8,10,13H,5-6H2,1-4H3
InChIKeyZKYWISOTFXQTHA-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.58
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one

3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one (PubChem CID 146330801) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one
PubChem CID146330801
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one
SMILESCC(C)C(=O)C1C(=O)CC(C)(C)CC1O
InChIInChI=1S/C12H20O3/c1-7(2)11(15)10-8(13)5-12(3,4)6-9(10)14/h7-8,10,13H,5-6H2,1-4H3
InChIKeyZKYWISOTFXQTHA-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxypiperitone
CID 525916
6-Hydroxycamphor
CID 25478
3-Hydroxy-4,4-dimethylcyclohexan-1-one
CID 15706973
(+)-6-Endo-hydroxycamphor
CID 57339278
(3S)-3-Hydroxy-2,2-dimethylcyclohexan-1-one
CID 11018979
(5R)-3-Hydroxymenthone
CID 11988137
(+)-6-exo-Hydroxycamphor
CID 57339262
4-Hydroxy-menthone
CID 129675136
Eutyperemophilane E
CID 156581653
1-(2-Hydroxy-4-methylcyclohexyl)ethanone, (1R,2S,4R)-
CID 59752307
6-Hydroxyspiro[4.5]decan-8-one
CID 137949346
1-(3-Hydroxycyclohexyl)-2,2-dimethyl-1-propanone
CID 12316871

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one (CID 146330801) is 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one is CC(C)C(=O)C1C(=O)CC(C)(C)CC1O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one?
The InChIKey is ZKYWISOTFXQTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)11(15)10-8(13)5-12(3,4)6-9(10)14/h7-8,10,13H,5-6H2,1-4H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one?
3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.58, 2 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-methylpropanoyl)cyclohexan-1-one is sourced from PubChem (CID 146330801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).