dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate

C8H6F6O4 — CID 6432688

IUPACdimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate
SMILESCOC(=O)/C(F)=C(\F)C(F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-17-5(15)3(9)4(10)7(11,6(16)18-2)8(12,13)14/h1-2H3/b4-3+
InChIKeyBWKRYZOYJDOWHI-ONEGZZNKSA-N
MW280.12 g/mol
LogP1.75
Rot. Bonds3

About dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate

dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate (PubChem CID 6432688) has the molecular formula C8H6F6O4 and a molecular weight of 280.12 g/mol. Its IUPAC name is dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate
PubChem CID6432688
Molecular FormulaC8H6F6O4
Molecular Weight280.12 g/mol
Exact Mass280.02
IUPAC Namedimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate
SMILESCOC(=O)/C(F)=C(\F)C(F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-17-5(15)3(9)4(10)7(11,6(16)18-2)8(12,13)14/h1-2H3/b4-3+
InChIKeyBWKRYZOYJDOWHI-ONEGZZNKSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.75
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

dimethyl (Z)-2,3-bis(trifluoromethyl)but-2-enedioate
CID 101993381
dimethyl (E)-2,3-bis(trifluoromethyl)but-2-enedioate
CID 101993382
Dimethyl perfluoro(2,4,4-trimethylglutaconate)
CID 129806451
cis-Dimethyl perfluoro(4-methyl-2-pentene)dioate
CID 3036399
diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate
CID 12540849
Trifluoromethyl 3-methyl-2-(trifluoromethyl)pent-2-enoate
CID 87509070
methyl (E)-4,5,5,5-tetrafluoro-2,3-dimethyl-4-(trifluoromethoxy)pent-2-enoate
CID 163439674

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate?
The IUPAC name of dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate (CID 6432688) is dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate?
The canonical SMILES for dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate is COC(=O)/C(F)=C(\F)C(F)(C(=O)OC)C(F)(F)F.
What is the InChIKey of dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate?
The InChIKey is BWKRYZOYJDOWHI-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H6F6O4/c1-17-5(15)3(9)4(10)7(11,6(16)18-2)8(12,13)14/h1-2H3/b4-3+.
What are the key properties of dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate?
dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate has a molecular weight of 280.12 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate is sourced from PubChem (CID 6432688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).