2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one

C20H34F6O — CID 138507634

IUPAC2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)CCC(C)(C)C(C(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H34F6O/c1-14(2,3)13(27)16(7,8)11-12-17(9,10)18(15(4,5)6,19(21,22)23)20(24,25)26/h11-12H2,1-10H3
InChIKeyQPOPKTVQZMKEJM-UHFFFAOYSA-N
MW404.48 g/mol
LogP7.59
Rot. Bonds5

About 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one

2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one (PubChem CID 138507634) has the molecular formula C20H34F6O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one.

Molecular Properties

Compound Name2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one
PubChem CID138507634
Molecular FormulaC20H34F6O
Molecular Weight404.48 g/mol
Exact Mass404.25
IUPAC Name2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)CCC(C)(C)C(C(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H34F6O/c1-14(2,3)13(27)16(7,8)11-12-17(9,10)18(15(4,5)6,19(21,22)23)20(24,25)26/h11-12H2,1-10H3
InChIKeyQPOPKTVQZMKEJM-UHFFFAOYSA-N
XLogP7.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-2,2,4,4-tetramethylpentan-3-one
CID 13238886
N-[5-[iodo(methyl)amino]-2,5-dimethylhexan-2-yl]-N,2,2,5,5,7,7-heptamethyl-6-oxooctanamide
CID 138632657
1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one
CID 112574715
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol
CID 174797376
1-(ethylamino)-2,2,4,4-tetramethylpentan-3-one
CID 89032532
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid
CID 137475119
3,3,5,5-tetramethyloctan-4-one
CID 89362590
3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one
CID 12589302
1,1,1,3,3,5-hexafluoropentan-2-one
CID 174353448
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one?
The IUPAC name of 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one (CID 138507634) is 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one.
What is the SMILES notation for 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one?
The canonical SMILES for 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one is CC(C)(C)C(=O)C(C)(C)CCC(C)(C)C(C(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one?
The InChIKey is QPOPKTVQZMKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F6O/c1-14(2,3)13(27)16(7,8)11-12-17(9,10)18(15(4,5)6,19(21,22)23)20(24,25)26/h11-12H2,1-10H3.
What are the key properties of 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one?
2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one has a molecular weight of 404.48 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7,7,9,9-octamethyl-8,8-bis(trifluoromethyl)decan-3-one is sourced from PubChem (CID 138507634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).