hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C20H33F7O2 — CID 543578

IUPAChexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)29-17(28)18(21,22)19(23,24)20(25,26)27/h16H,3-15H2,1-2H3
InChIKeyXKNWOOPYRXMIGS-UHFFFAOYSA-N
MW438.47 g/mol
LogP7.84
Rot. Bonds16

About hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate

hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 543578) has the molecular formula C20H33F7O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namehexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID543578
Molecular FormulaC20H33F7O2
Molecular Weight438.47 g/mol
Exact Mass438.24
IUPAC Namehexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)29-17(28)18(21,22)19(23,24)20(25,26)27/h16H,3-15H2,1-2H3
InChIKeyXKNWOOPYRXMIGS-UHFFFAOYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
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

decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101034848
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
heptan-3-yl 2,2,3,3,3-pentafluoropropanoate
CID 91694672
nonadecan-4-yl hydrogen carbonate
CID 87300318
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
CID 170089364
tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
CID 169107800
methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate
CID 5352165
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
tert-butyl decan-4-yl carbonate
CID 88667315
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate
CID 170089677

Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 543578) is hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is XKNWOOPYRXMIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F7O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)29-17(28)18(21,22)19(23,24)20(25,26)27/h16H,3-15H2,1-2H3.
What are the key properties of hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 438.47 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 543578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).