2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate

C20H31F7O3 — CID 175106578

IUPAC2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H31F7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28)30-17(29)18(21,22)19(23,24)20(25,26)27/h2-15H2,1H3
InChIKeyKZZSYNDGJQNQTD-UHFFFAOYSA-N
MW452.45 g/mol
LogP7.37
Rot. Bonds16

About 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate

2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate (PubChem CID 175106578) has the molecular formula C20H31F7O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
PubChem CID175106578
Molecular FormulaC20H31F7O3
Molecular Weight452.45 g/mol
Exact Mass452.22
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H31F7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28)30-17(29)18(21,22)19(23,24)20(25,26)27/h2-15H2,1H3
InChIKeyKZZSYNDGJQNQTD-UHFFFAOYSA-N
XLogP7.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
CID 54123311
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 542340
ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 162534330
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
ethane;octadecanoyl octadecanoate
CID 174636018

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate (CID 175106578) is 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate?
The InChIKey is KZZSYNDGJQNQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28)30-17(29)18(21,22)19(23,24)20(25,26)27/h2-15H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate?
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate has a molecular weight of 452.45 g/mol, XLogP of 7.37, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate is sourced from PubChem (CID 175106578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).