bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate

C8H2F10O4 — CID 87522002

IUPACbis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F10O4/c9-5(10,11)7(15,16)21-3(19)1-2-4(20)22-8(17,18)6(12,13)14/h1-2H/b2-1-
InChIKeyDPIUKYICGKTJDT-UPHRSURJSA-N
MW352.08 g/mol
LogP2.94
Rot. Bonds4

About bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate

bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate (PubChem CID 87522002) has the molecular formula C8H2F10O4 and a molecular weight of 352.08 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
PubChem CID87522002
Molecular FormulaC8H2F10O4
Molecular Weight352.08 g/mol
Exact Mass351.98
IUPAC Namebis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F10O4/c9-5(10,11)7(15,16)21-3(19)1-2-4(20)22-8(17,18)6(12,13)14/h1-2H/b2-1-
InChIKeyDPIUKYICGKTJDT-UPHRSURJSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.08
LogP ≤ 52.94
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(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
CID 87773236
bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
CID 88614543
bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
CID 88503638
1,1,2,2,2-pentafluoroethoxycarbonyl formate
CID 174676500
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604
bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate
CID 88614845
difluoromethyl 1,1,2,2,2-pentafluoroethyl carbonate
CID 140587327
2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid
CID 151447606
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640295
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

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate (CID 87522002) is bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate?
The InChIKey is DPIUKYICGKTJDT-UPHRSURJSA-N. The full InChI is InChI=1S/C8H2F10O4/c9-5(10,11)7(15,16)21-3(19)1-2-4(20)22-8(17,18)6(12,13)14/h1-2H/b2-1-.
What are the key properties of bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate?
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate has a molecular weight of 352.08 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87522002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).