(Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one

C14H20F6O2 — CID 147286139

IUPAC(Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-5-11(2,3)9(21)6-10(22)12(4,7-13(15,16)17)8-14(18,19)20/h6,22H,5,7-8H2,1-4H3/b10-6-
InChIKeyCTGRWIYJLDVJSU-POHAHGRESA-N
MW334.30 g/mol
LogP5.34
Rot. Bonds6

About (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one

(Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one (PubChem CID 147286139) has the molecular formula C14H20F6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one.

Molecular Properties

Compound Name(Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one
PubChem CID147286139
Molecular FormulaC14H20F6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name(Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-5-11(2,3)9(21)6-10(22)12(4,7-13(15,16)17)8-14(18,19)20/h6,22H,5,7-8H2,1-4H3/b10-6-
InChIKeyCTGRWIYJLDVJSU-POHAHGRESA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.30
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one
CID 166917732
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
CID 140592896
2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid
CID 143517262
(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one
CID 176751566
6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;silver;triethylphosphane
CID 146157526
(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one
CID 148796201
(E)-5,5-dimethylhept-2-en-4-one
CID 88902655
bis(cobalt(3+));tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 170922988
copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 53393500
chromium;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 5148179
tris((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);terbium
CID 71311421

Frequently Asked Questions

What is the IUPAC name of (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one?
The IUPAC name of (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one (CID 147286139) is (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one.
What is the SMILES notation for (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one?
The canonical SMILES for (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one is CCC(C)(C)C(=O)/C=C(\O)C(C)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one?
The InChIKey is CTGRWIYJLDVJSU-POHAHGRESA-N. The full InChI is InChI=1S/C14H20F6O2/c1-5-11(2,3)9(21)6-10(22)12(4,7-13(15,16)17)8-14(18,19)20/h6,22H,5,7-8H2,1-4H3/b10-6-.
What are the key properties of (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one?
(Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one has a molecular weight of 334.30 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9,9,9-trifluoro-6-hydroxy-3,3,7-trimethyl-7-(2,2,2-trifluoroethyl)non-5-en-4-one is sourced from PubChem (CID 147286139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).