4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate

C26H43F7O4 — CID 91740883

IUPAC4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H43F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-22(34)18-19-23(35)37-21-24(27,28)25(29,30)26(31,32)33/h2-21H2,1H3
InChIKeyFOUYMQHVEWSPHW-UHFFFAOYSA-N
MW552.61 g/mol
LogP8.95
Rot. Bonds23

About 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate

4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate (PubChem CID 91740883) has the molecular formula C26H43F7O4 and a molecular weight of 552.61 g/mol. Its IUPAC name is 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
PubChem CID91740883
Molecular FormulaC26H43F7O4
Molecular Weight552.61 g/mol
Exact Mass552.30
IUPAC Name4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H43F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-22(34)18-19-23(35)37-21-24(27,28)25(29,30)26(31,32)33/h2-21H2,1H3
InChIKeyFOUYMQHVEWSPHW-UHFFFAOYSA-N
XLogP8.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 58.95
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

5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
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
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate?
The IUPAC name of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate (CID 91740883) is 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate.
What is the SMILES notation for 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate?
The canonical SMILES for 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate?
The InChIKey is FOUYMQHVEWSPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-22(34)18-19-23(35)37-21-24(27,28)25(29,30)26(31,32)33/h2-21H2,1H3.
What are the key properties of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate?
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate has a molecular weight of 552.61 g/mol, XLogP of 8.95, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate is sourced from PubChem (CID 91740883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).