9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one

C16H29F3O2 — CID 121308750

IUPAC9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one
SMILESCCC(C)(C)C(=O)CC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C16H29F3O2/c1-7-14(4,5)13(20)9-12(8-11(2)3)10-15(6,21)16(17,18)19/h11-12,21H,7-10H2,1-6H3
InChIKeyUAROWESYFDWWIR-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.75
Rot. Bonds8

About 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one

9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one (PubChem CID 121308750) has the molecular formula C16H29F3O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one.

Molecular Properties

Compound Name9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one
PubChem CID121308750
Molecular FormulaC16H29F3O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Name9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one
SMILESCCC(C)(C)C(=O)CC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C16H29F3O2/c1-7-14(4,5)13(20)9-12(8-11(2)3)10-15(6,21)16(17,18)19/h11-12,21H,7-10H2,1-6H3
InChIKeyUAROWESYFDWWIR-UHFFFAOYSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
3,3,6,8,9,9,10-heptamethylundecan-4-one
CID 91173676
(2S)-6,6-dimethyl-2-(2-methylpropyl)-5-oxooctanamide
CID 159888064
(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate
CID 160514346
[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161337095
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706
2,6,6-trimethyloctane-3,5-dione
CID 87814005
41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
CID 146695697
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370
4-ethyl-2,6,6-trimethyloctane
CID 57491162
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370

Frequently Asked Questions

What is the IUPAC name of 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one?
The IUPAC name of 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one (CID 121308750) is 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one.
What is the SMILES notation for 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one?
The canonical SMILES for 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one is CCC(C)(C)C(=O)CC(CC(C)C)CC(C)(O)C(F)(F)F.
What is the InChIKey of 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one?
The InChIKey is UAROWESYFDWWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O2/c1-7-14(4,5)13(20)9-12(8-11(2)3)10-15(6,21)16(17,18)19/h11-12,21H,7-10H2,1-6H3.
What are the key properties of 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one?
9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one has a molecular weight of 310.40 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one is sourced from PubChem (CID 121308750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).