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

C21H30F8O4 — CID 91742883

IUPAC5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate
SMILESCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H30F8O4/c1-2-3-4-5-6-7-8-9-10-14-32-16(30)12-11-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h9-10,18H,2-8,11-15H2,1H3/b10-9+
InChIKeyDZARZFOLDSMPJA-MDZDMXLPSA-N
MW498.45 g/mol
LogP6.72
Rot. Bonds18

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

5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate (PubChem CID 91742883) has the molecular formula C21H30F8O4 and a molecular weight of 498.45 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate
PubChem CID91742883
Molecular FormulaC21H30F8O4
Molecular Weight498.45 g/mol
Exact Mass498.20
IUPAC Name5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate
SMILESCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H30F8O4/c1-2-3-4-5-6-7-8-9-10-14-32-16(30)12-11-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h9-10,18H,2-8,11-15H2,1H3/b10-9+
InChIKeyDZARZFOLDSMPJA-MDZDMXLPSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.72
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 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate with MolForge

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Related Compounds

trans-2-Dodecen-1-ol, heptafluorobutyrate
CID 91691548
Pentadecafluorooctanoic acid, undec-2-en-1-yl ester
CID 91693060
trans-2-Decen-1-ol, heptafluorobutyrate
CID 91694720
Pentadecafluorooctanoic acid, dodec-2-en-1-yl ester
CID 91694721
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-hex-3-enyl ester
CID 91697809
Glutaric acid, hex-4-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91697810
Glutaric acid, hex-4-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91697834
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91704241
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91704263
Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, pent-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734302
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate?
The IUPAC name of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate (CID 91742883) is 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate is CCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate?
The InChIKey is DZARZFOLDSMPJA-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H30F8O4/c1-2-3-4-5-6-7-8-9-10-14-32-16(30)12-11-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h9-10,18H,2-8,11-15H2,1H3/b10-9+.
What are the key properties of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate?
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate has a molecular weight of 498.45 g/mol, XLogP of 6.72, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-undec-2-enyl] pentanedioate is sourced from PubChem (CID 91742883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).