6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one

C14H24O3 — CID 73194671

IUPAC6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1C(=O)C(C(C)(C)O)CCC1C
InChIInChI=1S/C14H24O3/c1-9-5-8-12(14(3,4)17)13(16)11(9)7-6-10(2)15/h9,11-12,17H,5-8H2,1-4H3
InChIKeyGQKQHNINKXEAMZ-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.36
Rot. Bonds4

About 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one

6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 73194671) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID73194671
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1C(=O)C(C(C)(C)O)CCC1C
InChIInChI=1S/C14H24O3/c1-9-5-8-12(14(3,4)17)13(16)11(9)7-6-10(2)15/h9,11-12,17H,5-8H2,1-4H3
InChIKeyGQKQHNINKXEAMZ-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 102111627
CID 102111627
(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one
CID 16655281
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 70624214
4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
CID 45085231
4-methyl-2-(3-oxobutyl)cyclohexan-1-one
CID 15048102
3-methylidene-2-(3-oxobutyl)cyclohexan-1-one
CID 88972405
(5S)-5-(3-oxobutyl)pyrrolidin-2-one
CID 174305223
4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one
CID 162758420
4-(4-acetylcyclohexyl)butan-2-one
CID 58356027
4-(3,4,5-trimethylcyclohexyl)butan-2-one
CID 123855820
4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
CID 102363621

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one (CID 73194671) is 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CCC1C(=O)C(C(C)(C)O)CCC1C.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is GQKQHNINKXEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-9-5-8-12(14(3,4)17)13(16)11(9)7-6-10(2)15/h9,11-12,17H,5-8H2,1-4H3.
What are the key properties of 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 240.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 73194671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).