1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C16H20F8O4 — CID 91697834

IUPAC1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H20F8O4/c1-2-3-4-5-9-27-11(25)7-6-8-12(26)28-10-14(19,20)16(23,24)15(21,22)13(17)18/h2-3,13H,4-10H2,1H3/b3-2+
InChIKeyWFDZICKVBWTJGS-NSCUHMNNSA-N
MW428.32 g/mol
LogP4.77
Rot. Bonds13

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

1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91697834) has the molecular formula C16H20F8O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91697834
Molecular FormulaC16H20F8O4
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H20F8O4/c1-2-3-4-5-9-27-11(25)7-6-8-12(26)28-10-14(19,20)16(23,24)15(21,22)13(17)18/h2-3,13H,4-10H2,1H3/b3-2+
InChIKeyWFDZICKVBWTJGS-NSCUHMNNSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.77
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'}

Analyze 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate with MolForge

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Related Compounds

1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
CID 91742849
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 139714173
1-O-(2-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742871
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
hex-4-enyl (E)-non-7-enoate
CID 155355569

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91697834) is 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is WFDZICKVBWTJGS-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H20F8O4/c1-2-3-4-5-9-27-11(25)7-6-8-12(26)28-10-14(19,20)16(23,24)15(21,22)13(17)18/h2-3,13H,4-10H2,1H3/b3-2+.
What are the key properties of 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 428.32 g/mol, XLogP of 4.77, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91697834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).