icosyl 2,2,3,3,4,4,4-heptafluorobutanoate

C24H41F7O2 — CID 91693308

IUPACicosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H41F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21(32)22(25,26)23(27,28)24(29,30)31/h2-20H2,1H3
InChIKeyGZZZUVCGQHMCOJ-UHFFFAOYSA-N
MW494.58 g/mol
LogP9.40
Rot. Bonds21

About icosyl 2,2,3,3,4,4,4-heptafluorobutanoate

icosyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91693308) has the molecular formula C24H41F7O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is icosyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameicosyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91693308
Molecular FormulaC24H41F7O2
Molecular Weight494.58 g/mol
Exact Mass494.30
IUPAC Nameicosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H41F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21(32)22(25,26)23(27,28)24(29,30)31/h2-20H2,1H3
InChIKeyGZZZUVCGQHMCOJ-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 59.40
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 icosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of icosyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91693308) is icosyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for icosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for icosyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of icosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is GZZZUVCGQHMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21(32)22(25,26)23(27,28)24(29,30)31/h2-20H2,1H3.
What are the key properties of icosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
icosyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 494.58 g/mol, XLogP of 9.40, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).