2,2,3,3,4,4,4-heptafluorobutyl octadecanoate

C22H37F7O2 — CID 91691488

IUPAC2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(30)31-18-20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3
InChIKeyFPXDGJTUCNIVJN-UHFFFAOYSA-N
MW466.52 g/mol
LogP8.62
Rot. Bonds19

About 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate

2,2,3,3,4,4,4-heptafluorobutyl octadecanoate (PubChem CID 91691488) has the molecular formula C22H37F7O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
PubChem CID91691488
Molecular FormulaC22H37F7O2
Molecular Weight466.52 g/mol
Exact Mass466.27
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(30)31-18-20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3
InChIKeyFPXDGJTUCNIVJN-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 58.62
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

5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
CID 91691554
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate (CID 91691488) is 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate?
The InChIKey is FPXDGJTUCNIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(30)31-18-20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate?
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate has a molecular weight of 466.52 g/mol, XLogP of 8.62, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl octadecanoate is sourced from PubChem (CID 91691488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).