heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

C21H35F7O2 — CID 545577

IUPACheptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-18(29)19(22,23)20(24,25)21(26,27)28/h2-17H2,1H3
InChIKeyJMANSDFHCFBZBM-UHFFFAOYSA-N
MW452.50 g/mol
LogP8.23
Rot. Bonds18

About heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 545577) has the molecular formula C21H35F7O2 and a molecular weight of 452.50 g/mol. Its IUPAC name is heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameheptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID545577
Molecular FormulaC21H35F7O2
Molecular Weight452.50 g/mol
Exact Mass452.25
IUPAC Nameheptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-18(29)19(22,23)20(24,25)21(26,27)28/h2-17H2,1H3
InChIKeyJMANSDFHCFBZBM-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 58.23
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

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 heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 545577) is heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JMANSDFHCFBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-18(29)19(22,23)20(24,25)21(26,27)28/h2-17H2,1H3.
What are the key properties of heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 452.50 g/mol, XLogP of 8.23, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 545577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).