3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one

C10H18O2 — CID 130037737

IUPAC3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
SMILESCC1CC(=O)CC(C(C)(C)O)C1
InChIInChI=1S/C10H18O2/c1-7-4-8(10(2,3)12)6-9(11)5-7/h7-8,12H,4-6H2,1-3H3
InChIKeyCWNMNBKESCXVGC-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.76
Rot. Bonds1

About 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one

3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one (PubChem CID 130037737) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
PubChem CID130037737
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
SMILESCC1CC(=O)CC(C(C)(C)O)C1
InChIInChI=1S/C10H18O2/c1-7-4-8(10(2,3)12)6-9(11)5-7/h7-8,12H,4-6H2,1-3H3
InChIKeyCWNMNBKESCXVGC-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one
CID 123361541
trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
CID 124706942
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
3,5,18-trimethylcyclononadecan-1-one
CID 71369920
trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
CID 129411840
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one
CID 11031159
methyl 3-methyl-3-(3-oxocyclobutyl)butanoate
CID 131864811
trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one
CID 100961281
2-[(1R,3R)-3-aminocyclopentyl]propan-2-ol
CID 89389894
(5S)-5-methyloxan-3-one
CID 15062435
6-methylbicyclo[3.1.0]hexan-3-one
CID 69065203

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one (CID 130037737) is 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one is CC1CC(=O)CC(C(C)(C)O)C1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one?
The InChIKey is CWNMNBKESCXVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-4-8(10(2,3)12)6-9(11)5-7/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one?
3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one has a molecular weight of 170.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 130037737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).