1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate

C17H22F8O4 — CID 91742200

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H22F8O4/c1-3-4-5-6-7-11(2)29-13(27)9-8-12(26)28-10-15(20,21)17(24,25)16(22,23)14(18)19/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyILERQSMOPYJWIE-VOTSOKGWSA-N
MW442.34 g/mol
LogP5.16
Rot. Bonds13

About 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate (PubChem CID 91742200) has the molecular formula C17H22F8O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate
PubChem CID91742200
Molecular FormulaC17H22F8O4
Molecular Weight442.34 g/mol
Exact Mass442.14
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H22F8O4/c1-3-4-5-6-7-11(2)29-13(27)9-8-12(26)28-10-15(20,21)17(24,25)16(22,23)14(18)19/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyILERQSMOPYJWIE-VOTSOKGWSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.16
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-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate (CID 91742200) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate is CCCC/C=C/C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate?
The InChIKey is ILERQSMOPYJWIE-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22F8O4/c1-3-4-5-6-7-11(2)29-13(27)9-8-12(26)28-10-15(20,21)17(24,25)16(22,23)14(18)19/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate has a molecular weight of 442.34 g/mol, XLogP of 5.16, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-[(E)-oct-3-en-2-yl] butanedioate is sourced from PubChem (CID 91742200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).