(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate

C9H13F3O3 — CID 139913005

IUPAC(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)CCC(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-6(2)8(14)15-7(5-13)3-4-9(10,11)12/h7,13H,1,3-5H2,2H3
InChIKeyMTECPTWQCOBNBV-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.81
Rot. Bonds5

About (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate

(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate (PubChem CID 139913005) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
PubChem CID139913005
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)CCC(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-6(2)8(14)15-7(5-13)3-4-9(10,11)12/h7,13H,1,3-5H2,2H3
InChIKeyMTECPTWQCOBNBV-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.81
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

[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate
CID 139912991
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
[6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-hexadecafluoro-1-hydroxy-12-(trifluoromethyl)tridecan-2-yl] 2-methylprop-2-enoate
CID 139912969
7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
CID 90250884
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
1,10,10,10-tetrafluorodecyl 2-methylprop-2-enoate
CID 141212931
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 21187250
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
CID 164546841
[3-(dimethylazaniumyl)-2-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium
CID 154612003

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate (CID 139913005) is (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CO)CCC(F)(F)F.
What is the InChIKey of (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate?
The InChIKey is MTECPTWQCOBNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-6(2)8(14)15-7(5-13)3-4-9(10,11)12/h7,13H,1,3-5H2,2H3.
What are the key properties of (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate?
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate has a molecular weight of 226.19 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 139913005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).