ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate

C9H8F6O4 — CID 23271434

IUPACethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate
SMILESCCOC(=O)/C(C)=C(/OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-3-18-6(16)4(2)5(8(10,11)12)19-7(17)9(13,14)15/h3H2,1-2H3/b5-4+
InChIKeyFMPSMPIEMJVKPF-SNAWJCMRSA-N
MW294.15 g/mol
LogP2.49
Rot. Bonds3

About ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate

ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate (PubChem CID 23271434) has the molecular formula C9H8F6O4 and a molecular weight of 294.15 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate
PubChem CID23271434
Molecular FormulaC9H8F6O4
Molecular Weight294.15 g/mol
Exact Mass294.03
IUPAC Nameethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate
SMILESCCOC(=O)/C(C)=C(/OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-3-18-6(16)4(2)5(8(10,11)12)19-7(17)9(13,14)15/h3H2,1-2H3/b5-4+
InChIKeyFMPSMPIEMJVKPF-SNAWJCMRSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl ethyl trifluoromethylmaleate
CID 12121556
Ethyl 3-pentafluoroethoxybut-2-enoate
CID 74024257
Ethyl 3-heptafluoropropoxybut-2-enoate
CID 74024258
ethyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 101696745
2-(Trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
CID 134932235
ethyl (2E)-5-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylate
CID 5364029
diethyl (E)-2-fluoro-3-methylbut-2-enedioate
CID 11321655
Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)-2-trimethylgermylbut-2-enoate
CID 12697951
methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 12809704
ethyl (Z)-3,4,4,4-tetrafluoro-2-methylbut-2-enoate
CID 13267241
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate
CID 15191906
propyl (E)-2,4,4,4-tetrafluoro-3-propoxybut-2-enoate
CID 21731454

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate (CID 23271434) is ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate is CCOC(=O)/C(C)=C(/OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate?
The InChIKey is FMPSMPIEMJVKPF-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8F6O4/c1-3-18-6(16)4(2)5(8(10,11)12)19-7(17)9(13,14)15/h3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate?
ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate has a molecular weight of 294.15 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-2-methyl-3-(2,2,2-trifluoroacetyl)oxybut-2-enoate is sourced from PubChem (CID 23271434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).