(Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one

C18H26F6O2 — CID 166917732

IUPAC(Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one
SMILESCC1(C)CCC(C)(C(=O)/C=C(\O)C(C)(CC(F)(F)F)CC(F)(F)F)CC1
InChIInChI=1S/C18H26F6O2/c1-14(2)5-7-15(3,8-6-14)12(25)9-13(26)16(4,10-17(19,20)21)11-18(22,23)24/h9,26H,5-8,10-11H2,1-4H3/b13-9-
InChIKeyRFJYVVZEDXGQEZ-LCYFTJDESA-N
MW388.39 g/mol
LogP6.51
Rot. Bonds5

About (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one

(Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one (PubChem CID 166917732) has the molecular formula C18H26F6O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one.

Molecular Properties

Compound Name(Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one
PubChem CID166917732
Molecular FormulaC18H26F6O2
Molecular Weight388.39 g/mol
Exact Mass388.18
IUPAC Name(Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one
SMILESCC1(C)CCC(C)(C(=O)/C=C(\O)C(C)(CC(F)(F)F)CC(F)(F)F)CC1
InChIInChI=1S/C18H26F6O2/c1-14(2)5-7-15(3,8-6-14)12(25)9-13(26)16(4,10-17(19,20)21)11-18(22,23)24/h9,26H,5-8,10-11H2,1-4H3/b13-9-
InChIKeyRFJYVVZEDXGQEZ-LCYFTJDESA-N
XLogP6.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 56.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one?
The IUPAC name of (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) is (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one.
What is the SMILES notation for (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one?
The canonical SMILES for (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one is CC1(C)CCC(C)(C(=O)/C=C(\O)C(C)(CC(F)(F)F)CC(F)(F)F)CC1.
What is the InChIKey of (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one?
The InChIKey is RFJYVVZEDXGQEZ-LCYFTJDESA-N. The full InChI is InChI=1S/C18H26F6O2/c1-14(2)5-7-15(3,8-6-14)12(25)9-13(26)16(4,10-17(19,20)21)11-18(22,23)24/h9,26H,5-8,10-11H2,1-4H3/b13-9-.
What are the key properties of (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one?
(Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one has a molecular weight of 388.39 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,6,6-trifluoro-3-hydroxy-4-methyl-4-(2,2,2-trifluoroethyl)-1-(1,4,4-trimethylcyclohexyl)hex-2-en-1-one is sourced from PubChem (CID 166917732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).