5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate

C15H21F7O4 — CID 91709490

IUPAC5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F7O4/c1-2-3-4-5-9-25-11(23)7-6-8-12(24)26-10-13(16,17)14(18,19)15(20,21)22/h2-10H2,1H3
InChIKeyOQUOBKHCBWZFFU-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.66
Rot. Bonds12

About 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate

5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate (PubChem CID 91709490) has the molecular formula C15H21F7O4 and a molecular weight of 398.32 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate
PubChem CID91709490
Molecular FormulaC15H21F7O4
Molecular Weight398.32 g/mol
Exact Mass398.13
IUPAC Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F7O4/c1-2-3-4-5-9-25-11(23)7-6-8-12(24)26-10-13(16,17)14(18,19)15(20,21)22/h2-10H2,1H3
InChIKeyOQUOBKHCBWZFFU-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl hexafluoroglutarate
CID 9874
Hexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro-, 1,6-diethyl ester
CID 67825
Bis(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 219174
Glutaric acid, di(2-fluoroethyl) ester
CID 91723702
Diethyl 2,2-difluoropentanedioate
CID 20455495
Bis(2,2,2-trifluoroethyl) glutarate
CID 86173207
Hexafluoropentamethylene adipate
CID 129679064
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3-methyl-5-methoxypentyl ester
CID 91692289
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methyl-5-methoxypentyl ester
CID 91692302
Glutaric acid, 2,2,3,3-tetrafluoropropyl dodec-9-yn-1-yl ester
CID 91694532
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl dodec-9-yn-1-yl ester
CID 91694534
Glutaric acid, 2-ethylhexyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695596

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate?
The IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate (CID 91709490) is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate is CCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate?
The InChIKey is OQUOBKHCBWZFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O4/c1-2-3-4-5-9-25-11(23)7-6-8-12(24)26-10-13(16,17)14(18,19)15(20,21)22/h2-10H2,1H3.
What are the key properties of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate?
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate has a molecular weight of 398.32 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-hexyl pentanedioate is sourced from PubChem (CID 91709490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).