diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate

C12H12F6O4 — CID 11393464

IUPACdiethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
SMILESCCOC(=O)/C=C(C(=C/C(=O)OCC)\C(F)(F)F)/C(F)(F)F
InChIInChI=1S/C12H12F6O4/c1-3-21-9(19)5-7(11(13,14)15)8(12(16,17)18)6-10(20)22-4-2/h5-6H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeySSUOAIAJPFWORI-KQQUZDAGSA-N
MW334.21 g/mol
LogP3.09
Rot. Bonds5

About diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate

diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate (PubChem CID 11393464) has the molecular formula C12H12F6O4 and a molecular weight of 334.21 g/mol. Its IUPAC name is diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
PubChem CID11393464
Molecular FormulaC12H12F6O4
Molecular Weight334.21 g/mol
Exact Mass334.06
IUPAC Namediethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
SMILESCCOC(=O)/C=C(C(=C/C(=O)OCC)\C(F)(F)F)/C(F)(F)F
InChIInChI=1S/C12H12F6O4/c1-3-21-9(19)5-7(11(13,14)15)8(12(16,17)18)6-10(20)22-4-2/h5-6H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeySSUOAIAJPFWORI-KQQUZDAGSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
ethyl (2Z)-4-fluoro-3-methylpent-2-enoate
CID 23234171
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135056698
(E)-3-(Trifluoromethyl)-2,5-hexadienoic acid ethyl ester
CID 11275789
4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
CID 11209080
ethyl (Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enoate
CID 15263170
methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate
CID 15629584
Ethyl 2-methyl-6,6,7,7-tetrafluoro-2,4-heptadienoate
CID 72747556
Ethyl 3-methyl-6,6,7,7-tetra-fluoro-2,4-heptadienoate
CID 129800868
Ethyl 2-methyl-6,6,7,7,8,8,9,9-octafluoro-2,4-nonadienoate
CID 129801462
diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate
CID 12540849

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
The IUPAC name of diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate (CID 11393464) is diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
The canonical SMILES for diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate is CCOC(=O)/C=C(C(=C/C(=O)OCC)\C(F)(F)F)/C(F)(F)F.
What is the InChIKey of diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
The InChIKey is SSUOAIAJPFWORI-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H12F6O4/c1-3-21-9(19)5-7(11(13,14)15)8(12(16,17)18)6-10(20)22-4-2/h5-6H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate has a molecular weight of 334.21 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E)-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate is sourced from PubChem (CID 11393464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).