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

C14H24O3 — CID 15432583

IUPAC(2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CC[C@@H]1C(=O)[C@H](C(C)(C)O)CC[C@H]1C
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/t9-,11+,12-/m1/s1
InChIKeyGQKQHNINKXEAMZ-ADEWGFFLSA-N
MW240.34 g/mol
LogP2.36
Rot. Bonds4

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

(2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 15432583) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID15432583
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CC[C@@H]1C(=O)[C@H](C(C)(C)O)CC[C@H]1C
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/t9-,11+,12-/m1/s1
InChIKeyGQKQHNINKXEAMZ-ADEWGFFLSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one (CID 15432583) is (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CC[C@@H]1C(=O)[C@H](C(C)(C)O)CC[C@H]1C.
What is the InChIKey of (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is GQKQHNINKXEAMZ-ADEWGFFLSA-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/t9-,11+,12-/m1/s1.
What are the key properties of (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
(2S,3R,6S)-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 (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 15432583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).