hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

C20H33F7O2 — CID 525380

IUPAChexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17(28)18(21,22)19(23,24)20(25,26)27/h2-16H2,1H3
InChIKeyHXCITEKMLXXCSM-UHFFFAOYSA-N
MW438.47 g/mol
LogP7.84
Rot. Bonds17

About hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 525380) has the molecular formula C20H33F7O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namehexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID525380
Molecular FormulaC20H33F7O2
Molecular Weight438.47 g/mol
Exact Mass438.24
IUPAC Namehexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17(28)18(21,22)19(23,24)20(25,26)27/h2-16H2,1H3
InChIKeyHXCITEKMLXXCSM-UHFFFAOYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 57.84
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 hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 525380) is hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HXCITEKMLXXCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17(28)18(21,22)19(23,24)20(25,26)27/h2-16H2,1H3.
What are the key properties of hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate?
hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 438.47 g/mol, XLogP of 7.84, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 525380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).