(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate

C12H19F3O3 — CID 175062743

IUPAC(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)CCC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-8(2)10(16)18-7-11(4,17)6-5-9(3)12(13,14)15/h9,17H,1,5-7H2,2-4H3
InChIKeyFONWHPHBRZBBGC-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.84
Rot. Bonds6

About (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate

(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate (PubChem CID 175062743) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate
PubChem CID175062743
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)CCC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-8(2)10(16)18-7-11(4,17)6-5-9(3)12(13,14)15/h9,17H,1,5-7H2,2-4H3
InChIKeyFONWHPHBRZBBGC-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-2-(1,2,2,2-tetrafluoroethoxy)propyl] 2-methylprop-2-enoate
CID 91567878
[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate
CID 155380189
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 59078170
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
CID 87146200
2-(1,1,1-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl 2-methylprop-2-enoate
CID 58276095
(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
CID 139631410
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283

Frequently Asked Questions

What is the IUPAC name of (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate?
The IUPAC name of (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate (CID 175062743) is (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate?
The canonical SMILES for (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(O)CCC(C)C(F)(F)F.
What is the InChIKey of (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate?
The InChIKey is FONWHPHBRZBBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-8(2)10(16)18-7-11(4,17)6-5-9(3)12(13,14)15/h9,17H,1,5-7H2,2-4H3.
What are the key properties of (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate?
(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate has a molecular weight of 268.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 175062743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).