2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate

C14H16F6O6 — CID 121360429

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O6/c1-7(2)9(21)24-5-6-25-11(23)12(13(15,16)17,14(18,19)20)26-10(22)8(3)4/h8H,1,5-6H2,2-4H3
InChIKeyBYSPXMLKWXQMDR-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.71
Rot. Bonds7

About 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate

2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate (PubChem CID 121360429) has the molecular formula C14H16F6O6 and a molecular weight of 394.26 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate
PubChem CID121360429
Molecular FormulaC14H16F6O6
Molecular Weight394.26 g/mol
Exact Mass394.09
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O6/c1-7(2)9(21)24-5-6-25-11(23)12(13(15,16)17,14(18,19)20)26-10(22)8(3)4/h8H,1,5-6H2,2-4H3
InChIKeyBYSPXMLKWXQMDR-UHFFFAOYSA-N
XLogP2.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
CID 162509327
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl 2-methylprop-2-enoate
CID 175028750
3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
CID 88573524
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 88566374
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate (CID 121360429) is 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OCCOC(=O)C(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate?
The InChIKey is BYSPXMLKWXQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O6/c1-7(2)9(21)24-5-6-25-11(23)12(13(15,16)17,14(18,19)20)26-10(22)8(3)4/h8H,1,5-6H2,2-4H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate?
2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate has a molecular weight of 394.26 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 121360429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).