bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate

C22H24F16O4 — CID 88614544

IUPACbis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
SMILESCC(C)(C)C(OC(=O)/C=C/C(=O)OC(C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H24F16O4/c1-15(2,3)11(17(27,28)21(35,36)19(31,32)13(23)24)41-9(39)7-8-10(40)42-12(16(4,5)6)18(29,30)22(37,38)20(33,34)14(25)26/h7-8,11-14H,1-6H3/b8-7+
InChIKeyGMSSOPQAXYWFGM-BQYQJAHWSA-N
MW656.40 g/mol
LogP7.80
Rot. Bonds12

About bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate

bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate (PubChem CID 88614544) has the molecular formula C22H24F16O4 and a molecular weight of 656.40 g/mol. Its IUPAC name is bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
PubChem CID88614544
Molecular FormulaC22H24F16O4
Molecular Weight656.40 g/mol
Exact Mass656.14
IUPAC Namebis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
SMILESCC(C)(C)C(OC(=O)/C=C/C(=O)OC(C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H24F16O4/c1-15(2,3)11(17(27,28)21(35,36)19(31,32)13(23)24)41-9(39)7-8-10(40)42-12(16(4,5)6)18(29,30)22(37,38)20(33,34)14(25)26/h7-8,11-14H,1-6H3/b8-7+
InChIKeyGMSSOPQAXYWFGM-BQYQJAHWSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.40
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate with MolForge

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Related Compounds

4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
bis(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-nonadecafluoro-2-methyldodecan-3-yl) (E)-but-2-enedioate
CID 87227858
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
CID 87773236
4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid
CID 54372941
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
1,2,2,3,3,4,4,5,5-nonafluoropentyl 2-methylprop-2-enoate
CID 19024310
1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate
CID 87421784
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
4-oxo-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecan-3-yl)oxybut-2-enoic acid
CID 154284846
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
CID 166810499

Frequently Asked Questions

What is the IUPAC name of bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate?
The IUPAC name of bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate (CID 88614544) is bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate is CC(C)(C)C(OC(=O)/C=C/C(=O)OC(C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate?
The InChIKey is GMSSOPQAXYWFGM-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24F16O4/c1-15(2,3)11(17(27,28)21(35,36)19(31,32)13(23)24)41-9(39)7-8-10(40)42-12(16(4,5)6)18(29,30)22(37,38)20(33,34)14(25)26/h7-8,11-14H,1-6H3/b8-7+.
What are the key properties of bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate?
bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate has a molecular weight of 656.40 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 88614544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).