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

C15H18F8O4 — CID 91742859

IUPAC5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-2-3-4-8-26-10(24)6-5-7-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h3-4,12H,2,5-9H2,1H3/b4-3+
InChIKeyZGCLBXFQPXMCNQ-ONEGZZNKSA-N
MW414.29 g/mol
LogP4.38
Rot. Bonds12

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

5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate (PubChem CID 91742859) has the molecular formula C15H18F8O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate
PubChem CID91742859
Molecular FormulaC15H18F8O4
Molecular Weight414.29 g/mol
Exact Mass414.11
IUPAC Name5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-2-3-4-8-26-10(24)6-5-7-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h3-4,12H,2,5-9H2,1H3/b4-3+
InChIKeyZGCLBXFQPXMCNQ-ONEGZZNKSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-pent-2-enyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, 3-methylbut-2-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91694913
Glutaric acid, 3-methylbut-2-en-1-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91694915
Glutaric acid, 3-methylbut-2-en-1-yl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91694917
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methylbut-2-enyl ester
CID 91694919
Glutaric acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-enyl ester
CID 91697808
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 1,1,1-trifluoroprop-2-yl ester
CID 91697833
Glutaric acid, hex-4-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91697834
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)-pent-2-enyl] pentanedioate?
The IUPAC name of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate (CID 91742859) is 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate is CC/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)-pent-2-enyl] pentanedioate?
The InChIKey is ZGCLBXFQPXMCNQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18F8O4/c1-2-3-4-8-26-10(24)6-5-7-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h3-4,12H,2,5-9H2,1H3/b4-3+.
What are the key properties of 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-pent-2-enyl] pentanedioate has a molecular weight of 414.29 g/mol, XLogP of 4.38, 12 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)-pent-2-enyl] pentanedioate is sourced from PubChem (CID 91742859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).