[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate

C12H14F6O4 — CID 118548748

IUPAC[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(OC(C)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4/c1-5-8(21-9(20)6(2)3)10(11(13,14)15,12(16,17)18)22-7(4)19/h8H,2,5H2,1,3-4H3
InChIKeyGTULDPQEHHAGDS-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.31
Rot. Bonds5

About [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate

[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate (PubChem CID 118548748) has the molecular formula C12H14F6O4 and a molecular weight of 336.23 g/mol. Its IUPAC name is [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
PubChem CID118548748
Molecular FormulaC12H14F6O4
Molecular Weight336.23 g/mol
Exact Mass336.08
IUPAC Name[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(OC(C)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O4/c1-5-8(21-9(20)6(2)3)10(11(13,14)15,12(16,17)18)22-7(4)19/h8H,2,5H2,1,3-4H3
InChIKeyGTULDPQEHHAGDS-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
CID 87147317
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 86663489
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
CID 90250884
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)dodecan-3-yl] 2-methylprop-2-enoate
CID 123140049
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate (CID 118548748) is [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)C(OC(C)=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is GTULDPQEHHAGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O4/c1-5-8(21-9(20)6(2)3)10(11(13,14)15,12(16,17)18)22-7(4)19/h8H,2,5H2,1,3-4H3.
What are the key properties of [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 336.23 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 118548748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).