1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C18H24F8O4 — CID 91692396

IUPAC1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O4/c1-2-3-4-5-6-7-8-11-29-13(27)9-10-14(28)30-12-16(21,22)18(25,26)17(23,24)15(19)20/h6-7,15H,2-5,8-12H2,1H3/b7-6+
InChIKeySYMDLJZAPWWOSM-VOTSOKGWSA-N
MW456.37 g/mol
LogP5.55
Rot. Bonds15

About 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91692396) has the molecular formula C18H24F8O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91692396
Molecular FormulaC18H24F8O4
Molecular Weight456.37 g/mol
Exact Mass456.15
IUPAC Name1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O4/c1-2-3-4-5-6-7-8-11-29-13(27)9-10-14(28)30-12-16(21,22)18(25,26)17(23,24)15(19)20/h6-7,15H,2-5,8-12H2,1H3/b7-6+
InChIKeySYMDLJZAPWWOSM-VOTSOKGWSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91692396) is 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is SYMDLJZAPWWOSM-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H24F8O4/c1-2-3-4-5-6-7-8-11-29-13(27)9-10-14(28)30-12-16(21,22)18(25,26)17(23,24)15(19)20/h6-7,15H,2-5,8-12H2,1H3/b7-6+.
What are the key properties of 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 456.37 g/mol, XLogP of 5.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-non-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91692396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).