tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate

C28H49F7O2 — CID 91692905

IUPACtetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H49F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-25(36)26(29,30)27(31,32)28(33,34)35/h2-24H2,1H3
InChIKeyCCOUVFHNEXWUAW-UHFFFAOYSA-N
MW550.68 g/mol
LogP10.96
Rot. Bonds25

About tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate

tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692905) has the molecular formula C28H49F7O2 and a molecular weight of 550.68 g/mol. Its IUPAC name is tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nametetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692905
Molecular FormulaC28H49F7O2
Molecular Weight550.68 g/mol
Exact Mass550.36
IUPAC Nametetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H49F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-25(36)26(29,30)27(31,32)28(33,34)35/h2-24H2,1H3
InChIKeyCCOUVFHNEXWUAW-UHFFFAOYSA-N
XLogP10.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Dodecyl butyrate
CID 245572
Arachidyl Propionate
CID 94615
Myristyl propionate
CID 22589
Hexadecyl propionate
CID 80355
1H,1H,2H,2H-Perfluorooctyl isobutanoate
CID 2776312
Hexyl heptafluorobutanoate
CID 526452
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 537298
Butyl perfluorooctanoate
CID 2778841
Ethyl 3-(perfluorohexyl)propanoate
CID 11761588
Heptadecafluorononanoic acid, butyl ester
CID 14473827
Eicosyl trifluoroacetate
CID 14574254
Tricosyl pentafluoropropionate
CID 91692903

Frequently Asked Questions

What is the IUPAC name of tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692905) is tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is CCOUVFHNEXWUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-25(36)26(29,30)27(31,32)28(33,34)35/h2-24H2,1H3.
What are the key properties of tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 550.68 g/mol, XLogP of 10.96, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).