2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one

C13H24O2 — CID 103456257

IUPAC2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
SMILESCC1CCC(C(=O)C(O)C(C)(C)C)CC1
InChIInChI=1S/C13H24O2/c1-9-5-7-10(8-6-9)11(14)12(15)13(2,3)4/h9-10,12,15H,5-8H2,1-4H3
InChIKeyVNDFPFLBACILBD-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.79
Rot. Bonds2

About 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one

2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one (PubChem CID 103456257) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
PubChem CID103456257
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
SMILESCC1CCC(C(=O)C(O)C(C)(C)C)CC1
InChIInChI=1S/C13H24O2/c1-9-5-7-10(8-6-9)11(14)12(15)13(2,3)4/h9-10,12,15H,5-8H2,1-4H3
InChIKeyVNDFPFLBACILBD-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116710014
3-amino-2,2,3-trimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116573747
1-(3-ethylcyclohexyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456180
(2S)-1-cyclopropyl-2-hydroxypropan-1-one
CID 124679592
N-(3-hydroxy-2,2,4-trimethylpentyl)-4-methylcyclohexane-1-carboxamide
CID 109380746
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
CID 173230624
CID 173230624
2-methyl-1-(4-methylcyclohexyl)-2-pyrrolidin-1-ylpropan-1-one
CID 79056853
magnesium;2-(cyclopropanecarbonyl)-3,3-dimethylbutanoate;methanolate
CID 70191776
(4-methylcyclohexyl)-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]methanone
CID 59938817
N,4-dimethylcyclohexane-1-carboxamide;ethane;methanamine
CID 145422265
indium(3+);tris(4-methylcyclohexane-1-carboxylate)
CID 22604168

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one?
The IUPAC name of 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one (CID 103456257) is 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one.
What is the SMILES notation for 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one?
The canonical SMILES for 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one is CC1CCC(C(=O)C(O)C(C)(C)C)CC1.
What is the InChIKey of 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one?
The InChIKey is VNDFPFLBACILBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-5-7-10(8-6-9)11(14)12(15)13(2,3)4/h9-10,12,15H,5-8H2,1-4H3.
What are the key properties of 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one?
2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one has a molecular weight of 212.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one is sourced from PubChem (CID 103456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).