bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate

C18H20F12O4 — CID 88614543

IUPACbis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
SMILESCC(C)(C)C(OC(=O)/C=C/C(=O)OC(C(C)(C)C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O4/c1-11(2,3)13(15(19,20)21,16(22,23)24)33-9(31)7-8-10(32)34-14(12(4,5)6,17(25,26)27)18(28,29)30/h7-8H,1-6H3/b8-7+
InChIKeyWCCNEZFJIQOXIP-BQYQJAHWSA-N
MW528.33 g/mol
LogP6.45
Rot. Bonds4

About bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate

bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate (PubChem CID 88614543) has the molecular formula C18H20F12O4 and a molecular weight of 528.33 g/mol. Its IUPAC name is bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
PubChem CID88614543
Molecular FormulaC18H20F12O4
Molecular Weight528.33 g/mol
Exact Mass528.12
IUPAC Namebis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
SMILESCC(C)(C)C(OC(=O)/C=C/C(=O)OC(C(C)(C)C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O4/c1-11(2,3)13(15(19,20)21,16(22,23)24)33-9(31)7-8-10(32)34-14(12(4,5)6,17(25,26)27)18(28,29)30/h7-8H,1-6H3/b8-7+
InChIKeyWCCNEZFJIQOXIP-BQYQJAHWSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.33
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate with MolForge

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Related Compounds

bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
CID 88503638
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640295
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
bis(1,1-dimethoxyethyl) (Z)-but-2-enedioate
CID 87306237
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2,3-dimethylundecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173290785
4-(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methyldecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173354710
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
bis(2-methylbut-3-en-2-yl) (Z)-but-2-enedioate
CID 87169100

Frequently Asked Questions

What is the IUPAC name of bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate?
The IUPAC name of bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate (CID 88614543) is bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate is CC(C)(C)C(OC(=O)/C=C/C(=O)OC(C(C)(C)C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate?
The InChIKey is WCCNEZFJIQOXIP-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20F12O4/c1-11(2,3)13(15(19,20)21,16(22,23)24)33-9(31)7-8-10(32)34-14(12(4,5)6,17(25,26)27)18(28,29)30/h7-8H,1-6H3/b8-7+.
What are the key properties of bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate?
bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate has a molecular weight of 528.33 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 88614543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).