trans-(2S,6S)-2,6-dipropylcyclohexan-1-one

C12H22O — CID 12712312

IUPACtrans-(2S,6S)-2,6-dipropylcyclohexan-1-one
SMILESCCC[C@H]1CCC[C@H](CCC)C1=O
InChIInChI=1S/C12H22O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyFKMXHIJXLXXLNZ-QWRGUYRKSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds4

About trans-(2S,6S)-2,6-dipropylcyclohexan-1-one

trans-(2S,6S)-2,6-dipropylcyclohexan-1-one (PubChem CID 12712312) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is trans-(2S,6S)-2,6-dipropylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2,6-dipropylcyclohexan-1-one
PubChem CID12712312
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Nametrans-(2S,6S)-2,6-dipropylcyclohexan-1-one
SMILESCCC[C@H]1CCC[C@H](CCC)C1=O
InChIInChI=1S/C12H22O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyFKMXHIJXLXXLNZ-QWRGUYRKSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
3-propyl-1-oxacyclohexadec-7-en-2-one
CID 67424934
(2R)-1-methylidene-2-propylcyclohexane
CID 134991246
(3R)-1,2-dimethyl-3-propylcyclohexene
CID 143703597
2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde
CID 14262320
1-methyl-2-(2-methylpropylidene)-3-propylcyclohexane
CID 90743397
3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate
CID 7177062
7-butylcyclohept-2-en-1-one
CID 13297854
3-propyl-1-oxaspiro[4.5]decan-2-one
CID 166447250
2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
(2R)-2-pentylcyclohexan-1-one
CID 86310435
2-methyl-6-propylcyclohex-2-en-1-one
CID 21186823

Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-2,6-dipropylcyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2,6-dipropylcyclohexan-1-one (CID 12712312) is trans-(2S,6S)-2,6-dipropylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2,6-dipropylcyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2,6-dipropylcyclohexan-1-one is CCC[C@H]1CCC[C@H](CCC)C1=O.
What is the InChIKey of trans-(2S,6S)-2,6-dipropylcyclohexan-1-one?
The InChIKey is FKMXHIJXLXXLNZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of trans-(2S,6S)-2,6-dipropylcyclohexan-1-one?
trans-(2S,6S)-2,6-dipropylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2,6-dipropylcyclohexan-1-one is sourced from PubChem (CID 12712312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).