tetratriacontyl 2,2,3,3,3-pentafluoropropanoate

C37H69F5O2 — CID 91693161

IUPACtetratriacontyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H69F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-35(43)36(38,39)37(40,41)42/h2-34H2,1H3
InChIKeyQBFFFTFVCVUCDO-UHFFFAOYSA-N
MW640.95 g/mol
LogP14.23
Rot. Bonds34

About tetratriacontyl 2,2,3,3,3-pentafluoropropanoate

tetratriacontyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91693161) has the molecular formula C37H69F5O2 and a molecular weight of 640.95 g/mol. Its IUPAC name is tetratriacontyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Nametetratriacontyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91693161
Molecular FormulaC37H69F5O2
Molecular Weight640.95 g/mol
Exact Mass640.52
IUPAC Nametetratriacontyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H69F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-35(43)36(38,39)37(40,41)42/h2-34H2,1H3
InChIKeyQBFFFTFVCVUCDO-UHFFFAOYSA-N
XLogP14.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 514.23
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

Arachidyl Propionate
CID 94615
Myristyl propionate
CID 22589
Hexadecyl propionate
CID 80355
1H,1H,2H,2H-Perfluorooctyl isobutanoate
CID 2776312
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
Dotriacontyl heptafluorobutyrate
CID 91692956
Npc45802
CID 91693082

Frequently Asked Questions

What is the IUPAC name of tetratriacontyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of tetratriacontyl 2,2,3,3,3-pentafluoropropanoate (CID 91693161) is tetratriacontyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for tetratriacontyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for tetratriacontyl 2,2,3,3,3-pentafluoropropanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tetratriacontyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is QBFFFTFVCVUCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-35(43)36(38,39)37(40,41)42/h2-34H2,1H3.
What are the key properties of tetratriacontyl 2,2,3,3,3-pentafluoropropanoate?
tetratriacontyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 640.95 g/mol, XLogP of 14.23, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetratriacontyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91693161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).