bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate

C10H4F12O4 — CID 87773236

IUPACbis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(F)(F)C(F)(F)C(F)F)OC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H4F12O4/c11-5(12)7(15,16)9(19,20)25-3(23)1-2-4(24)26-10(21,22)8(17,18)6(13)14/h1-2,5-6H/b2-1-
InChIKeyMGWBCNZPZKJDMY-UPHRSURJSA-N
MW416.11 g/mol
LogP3.62
Rot. Bonds8

About bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate

bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate (PubChem CID 87773236) has the molecular formula C10H4F12O4 and a molecular weight of 416.11 g/mol. Its IUPAC name is bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
PubChem CID87773236
Molecular FormulaC10H4F12O4
Molecular Weight416.11 g/mol
Exact Mass415.99
IUPAC Namebis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(F)(F)C(F)(F)C(F)F)OC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H4F12O4/c11-5(12)7(15,16)9(19,20)25-3(23)1-2-4(24)26-10(21,22)8(17,18)6(13)14/h1-2,5-6H/b2-1-
InChIKeyMGWBCNZPZKJDMY-UPHRSURJSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate?
The IUPAC name of bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate (CID 87773236) is bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC(F)(F)C(F)(F)C(F)F)OC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate?
The InChIKey is MGWBCNZPZKJDMY-UPHRSURJSA-N. The full InChI is InChI=1S/C10H4F12O4/c11-5(12)7(15,16)9(19,20)25-3(23)1-2-4(24)26-10(21,22)8(17,18)6(13)14/h1-2,5-6H/b2-1-.
What are the key properties of bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate?
bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate has a molecular weight of 416.11 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87773236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).