(Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid

C14H8F16O4 — CID 87494548

IUPAC(Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid
SMILESO=C(O)/C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)=C(/CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C14H8F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)1-3(5(31)32)4(6(33)34)2-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-2H2,(H,31,32)(H,33,34)/b4-3-
InChIKeyCJOCLFDSXQKEPY-ARJAWSKDSA-N
MW544.18 g/mol
LogP5.57
Rot. Bonds12

About (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid

(Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid (PubChem CID 87494548) has the molecular formula C14H8F16O4 and a molecular weight of 544.18 g/mol. Its IUPAC name is (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid
PubChem CID87494548
Molecular FormulaC14H8F16O4
Molecular Weight544.18 g/mol
Exact Mass544.02
IUPAC Name(Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid
SMILESO=C(O)/C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)=C(/CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C14H8F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)1-3(5(31)32)4(6(33)34)2-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-2H2,(H,31,32)(H,33,34)/b4-3-
InChIKeyCJOCLFDSXQKEPY-ARJAWSKDSA-N
XLogP5.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.18
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid (CID 87494548) is (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid is O=C(O)/C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)=C(/CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid?
The InChIKey is CJOCLFDSXQKEPY-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H8F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)1-3(5(31)32)4(6(33)34)2-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-2H2,(H,31,32)(H,33,34)/b4-3-.
What are the key properties of (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid?
(Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid has a molecular weight of 544.18 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(2,2,3,3,4,4,5,5-octafluoropentyl)but-2-enedioic acid is sourced from PubChem (CID 87494548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).