octatriacontyl 2,2,3,3,3-pentafluoropropanoate

C41H77F5O2 — CID 91693082

IUPACoctatriacontyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H77F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-48-39(47)40(42,43)41(44,45)46/h2-38H2,1H3
InChIKeyYWJGNYMMXDJUCM-UHFFFAOYSA-N
MW697.05 g/mol
LogP15.79
Rot. Bonds38

About octatriacontyl 2,2,3,3,3-pentafluoropropanoate

octatriacontyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91693082) has the molecular formula C41H77F5O2 and a molecular weight of 697.05 g/mol. Its IUPAC name is octatriacontyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Nameoctatriacontyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91693082
Molecular FormulaC41H77F5O2
Molecular Weight697.05 g/mol
Exact Mass696.58
IUPAC Nameoctatriacontyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H77F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-48-39(47)40(42,43)41(44,45)46/h2-38H2,1H3
InChIKeyYWJGNYMMXDJUCM-UHFFFAOYSA-N
XLogP15.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 515.79
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
Tetratriacontyl pentafluoropropionate
CID 91693161

Frequently Asked Questions

What is the IUPAC name of octatriacontyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of octatriacontyl 2,2,3,3,3-pentafluoropropanoate (CID 91693082) is octatriacontyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for octatriacontyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for octatriacontyl 2,2,3,3,3-pentafluoropropanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of octatriacontyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is YWJGNYMMXDJUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-48-39(47)40(42,43)41(44,45)46/h2-38H2,1H3.
What are the key properties of octatriacontyl 2,2,3,3,3-pentafluoropropanoate?
octatriacontyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 697.05 g/mol, XLogP of 15.79, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octatriacontyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91693082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).