dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate

C36H65F7O2 — CID 91692956

IUPACdotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H65F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-45-33(44)34(37,38)35(39,40)36(41,42)43/h2-32H2,1H3
InChIKeyHDYLMIWYXVQKDS-UHFFFAOYSA-N
MW662.90 g/mol
LogP14.09
Rot. Bonds33

About dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate

dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692956) has the molecular formula C36H65F7O2 and a molecular weight of 662.90 g/mol. Its IUPAC name is dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namedotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692956
Molecular FormulaC36H65F7O2
Molecular Weight662.90 g/mol
Exact Mass662.49
IUPAC Namedotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H65F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-45-33(44)34(37,38)35(39,40)36(41,42)43/h2-32H2,1H3
InChIKeyHDYLMIWYXVQKDS-UHFFFAOYSA-N
XLogP14.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.90
LogP ≤ 514.09
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
Npc206997
CID 91692919
Hexacosyl pentafluoropropionate
CID 91692952
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 dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692956) is dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HDYLMIWYXVQKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-45-33(44)34(37,38)35(39,40)36(41,42)43/h2-32H2,1H3.
What are the key properties of dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate?
dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 662.90 g/mol, XLogP of 14.09, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).