(Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid

C18H14F18O4 — CID 87603752

IUPAC(Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid
SMILESO=C(O)/C(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H14F18O4/c19-11(20,13(23,24)15(27,28)17(31,32)33)5-1-3-7(9(37)38)8(10(39)40)4-2-6-12(21,22)14(25,26)16(29,30)18(34,35)36/h1-6H2,(H,37,38)(H,39,40)/b8-7-
InChIKeyPPOIKUYHKDBBDW-FPLPWBNLSA-N
MW636.27 g/mol
LogP7.73
Rot. Bonds14

About (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid

(Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid (PubChem CID 87603752) has the molecular formula C18H14F18O4 and a molecular weight of 636.27 g/mol. Its IUPAC name is (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid
PubChem CID87603752
Molecular FormulaC18H14F18O4
Molecular Weight636.27 g/mol
Exact Mass636.06
IUPAC Name(Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid
SMILESO=C(O)/C(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H14F18O4/c19-11(20,13(23,24)15(27,28)17(31,32)33)5-1-3-7(9(37)38)8(10(39)40)4-2-6-12(21,22)14(25,26)16(29,30)18(34,35)36/h1-6H2,(H,37,38)(H,39,40)/b8-7-
InChIKeyPPOIKUYHKDBBDW-FPLPWBNLSA-N
XLogP7.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.27
LogP ≤ 57.73
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(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid (CID 87603752) is (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid is O=C(O)/C(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid?
The InChIKey is PPOIKUYHKDBBDW-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H14F18O4/c19-11(20,13(23,24)15(27,28)17(31,32)33)5-1-3-7(9(37)38)8(10(39)40)4-2-6-12(21,22)14(25,26)16(29,30)18(34,35)36/h1-6H2,(H,37,38)(H,39,40)/b8-7-.
What are the key properties of (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid?
(Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid has a molecular weight of 636.27 g/mol, XLogP of 7.73, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)but-2-enedioic acid is sourced from PubChem (CID 87603752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).