bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate

C13H8F14O4 — CID 139640383

IUPACbis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F14O4/c1-5(7(29)31-4-9(16,17)11(20,21)13(25,26)27)2-6(28)30-3-8(14,15)10(18,19)12(22,23)24/h2H,3-4H2,1H3/b5-2+
InChIKeyZMPZRUAWEURBDN-GORDUTHDSA-N
MW494.18 g/mol
LogP4.68
Rot. Bonds8

About bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate

bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate (PubChem CID 139640383) has the molecular formula C13H8F14O4 and a molecular weight of 494.18 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate
PubChem CID139640383
Molecular FormulaC13H8F14O4
Molecular Weight494.18 g/mol
Exact Mass494.02
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F14O4/c1-5(7(29)31-4-9(16,17)11(20,21)13(25,26)27)2-6(28)30-3-8(14,15)10(18,19)12(22,23)24/h2H,3-4H2,1H3/b5-2+
InChIKeyZMPZRUAWEURBDN-GORDUTHDSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.18
LogP ≤ 54.68
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'}

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Related Compounds

bis(2,2,3,3,4,4,4-heptafluorobutyl) (Z)-2-methylbut-2-enedioate
CID 139640341
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate
CID 175427919
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate
CID 175111570
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate
CID 138628171
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-chloroprop-2-enoate
CID 139939074
bis(2-chloroethyl) (E)-2-methylbut-2-enedioate
CID 87337015

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate (CID 139640383) is bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate?
The InChIKey is ZMPZRUAWEURBDN-GORDUTHDSA-N. The full InChI is InChI=1S/C13H8F14O4/c1-5(7(29)31-4-9(16,17)11(20,21)13(25,26)27)2-6(28)30-3-8(14,15)10(18,19)12(22,23)24/h2H,3-4H2,1H3/b5-2+.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate?
bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate has a molecular weight of 494.18 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 139640383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).