[2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C14H13F9O6 — CID 88895128

IUPAC[2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C(F)(F)F)OC(C)(C)C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C14H13F9O6/c1-6(2)8(25)26-5-7(24)27-14(13(21,22)23)28-9(3,4)10(29-14,11(15,16)17)12(18,19)20/h1,5H2,2-4H3
InChIKeyVEXMMPUVUYQVFD-UHFFFAOYSA-N
MW448.23 g/mol
LogP3.55
Rot. Bonds4

About [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 88895128) has the molecular formula C14H13F9O6 and a molecular weight of 448.23 g/mol. Its IUPAC name is [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID88895128
Molecular FormulaC14H13F9O6
Molecular Weight448.23 g/mol
Exact Mass448.06
IUPAC Name[2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C(F)(F)F)OC(C)(C)C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C14H13F9O6/c1-6(2)8(25)26-5-7(24)27-14(13(21,22)23)28-9(3,4)10(29-14,11(15,16)17)12(18,19)20/h1,5H2,2-4H3
InChIKeyVEXMMPUVUYQVFD-UHFFFAOYSA-N
XLogP3.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 118494757
[2-oxo-2-(1-prop-1-en-2-ylcyclohexyl)oxyethyl] 2-methylprop-2-enoate
CID 159618515
methane;(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158025898
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59637931
[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59638158
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401

Frequently Asked Questions

What is the IUPAC name of [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 88895128) is [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1(C(F)(F)F)OC(C)(C)C(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is VEXMMPUVUYQVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F9O6/c1-6(2)8(25)26-5-7(24)27-14(13(21,22)23)28-9(3,4)10(29-14,11(15,16)17)12(18,19)20/h1,5H2,2-4H3.
What are the key properties of [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 448.23 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88895128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).