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

C29H49F7O4 — CID 91709502

IUPAC5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H49F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-39-25(37)21-20-22-26(38)40-24-27(30,31)28(32,33)29(34,35)36/h2-24H2,1H3
InChIKeyCRKMZXNTODIMTR-UHFFFAOYSA-N
MW594.69 g/mol
LogP10.12
Rot. Bonds26

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

5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate (PubChem CID 91709502) has the molecular formula C29H49F7O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
PubChem CID91709502
Molecular FormulaC29H49F7O4
Molecular Weight594.69 g/mol
Exact Mass594.35
IUPAC Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H49F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-39-25(37)21-20-22-26(38)40-24-27(30,31)28(32,33)29(34,35)36/h2-24H2,1H3
InChIKeyCRKMZXNTODIMTR-UHFFFAOYSA-N
XLogP10.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 510.12
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

4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
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
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
hexadecyl nonanoate
CID 23372338

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate?
The IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate (CID 91709502) is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate is CCCCCCCCCCCCCCCCCCCCOC(=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-icosyl pentanedioate?
The InChIKey is CRKMZXNTODIMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-39-25(37)21-20-22-26(38)40-24-27(30,31)28(32,33)29(34,35)36/h2-24H2,1H3.
What are the key properties of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate?
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate has a molecular weight of 594.69 g/mol, XLogP of 10.12, 26 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-icosyl pentanedioate is sourced from PubChem (CID 91709502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).