tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate

C38H69F7O2 — CID 91692919

IUPACtetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H69F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-47-35(46)36(39,40)37(41,42)38(43,44)45/h2-34H2,1H3
InChIKeyDGGUHEYSIUTPKS-UHFFFAOYSA-N
MW690.95 g/mol
LogP14.87
Rot. Bonds35

About tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate

tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692919) has the molecular formula C38H69F7O2 and a molecular weight of 690.95 g/mol. Its IUPAC name is tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nametetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692919
Molecular FormulaC38H69F7O2
Molecular Weight690.95 g/mol
Exact Mass690.52
IUPAC Nametetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H69F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-47-35(46)36(39,40)37(41,42)38(43,44)45/h2-34H2,1H3
InChIKeyDGGUHEYSIUTPKS-UHFFFAOYSA-N
XLogP14.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 514.87
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
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 537298
Eicosyl trifluoroacetate
CID 14574254
Tricosyl pentafluoropropionate
CID 91692903
Tetracosyl heptafluorobutyrate
CID 91692905
Hexacosyl pentafluoropropionate
CID 91692952
Dotriacontyl heptafluorobutyrate
CID 91692956
Npc45802
CID 91693082
Tetratriacontyl pentafluoropropionate
CID 91693161
Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro-, octyl ester
CID 3085851
8:2 Fluorotelomer stearate monoester
CID 3625095
Hexadecyl heptafluorobutanoate
CID 525380

Frequently Asked Questions

What is the IUPAC name of tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692919) is tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DGGUHEYSIUTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-47-35(46)36(39,40)37(41,42)38(43,44)45/h2-34H2,1H3.
What are the key properties of tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 690.95 g/mol, XLogP of 14.87, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).