2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid

C20H23F13O4 — CID 91006606

IUPAC2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H23F13O4/c1-3-5-6-10(4-2)9-12(14(36)37)11(13(34)35)7-8-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h10H,3-9H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyQCXNONCODLPOBD-UHFFFAOYSA-N
MW574.37 g/mol
LogP7.58
Rot. Bonds15

About 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid

2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid (PubChem CID 91006606) has the molecular formula C20H23F13O4 and a molecular weight of 574.37 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid
PubChem CID91006606
Molecular FormulaC20H23F13O4
Molecular Weight574.37 g/mol
Exact Mass574.14
IUPAC Name2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H23F13O4/c1-3-5-6-10(4-2)9-12(14(36)37)11(13(34)35)7-8-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h10H,3-9H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyQCXNONCODLPOBD-UHFFFAOYSA-N
XLogP7.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.37
LogP ≤ 57.58
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 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
The IUPAC name of 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid (CID 91006606) is 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
The canonical SMILES for 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid is CCCCC(CC)CC(C(=O)O)=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
The InChIKey is QCXNONCODLPOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F13O4/c1-3-5-6-10(4-2)9-12(14(36)37)11(13(34)35)7-8-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h10H,3-9H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid has a molecular weight of 574.37 g/mol, XLogP of 7.58, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid is sourced from PubChem (CID 91006606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).