3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate

C22H16F26O7 — CID 21218535

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C(O)C(O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F26O7/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)2-1-5(49)6(50)7(51)8(52)9(53)10(54)55-4-3-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h6-9,50-53H,1-4H2
InChIKeyASNBDVVFHDFZOT-UHFFFAOYSA-N
MW886.31 g/mol
LogP6.19
Rot. Bonds19

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate (PubChem CID 21218535) has the molecular formula C22H16F26O7 and a molecular weight of 886.31 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate
PubChem CID21218535
Molecular FormulaC22H16F26O7
Molecular Weight886.31 g/mol
Exact Mass886.05
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C(O)C(O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F26O7/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)2-1-5(49)6(50)7(51)8(52)9(53)10(54)55-4-3-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h6-9,50-53H,1-4H2
InChIKeyASNBDVVFHDFZOT-UHFFFAOYSA-N
XLogP6.19
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.31
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate (CID 21218535) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C(O)C(O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate?
The InChIKey is ASNBDVVFHDFZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F26O7/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)2-1-5(49)6(50)7(51)8(52)9(53)10(54)55-4-3-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h6-9,50-53H,1-4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate has a molecular weight of 886.31 g/mol, XLogP of 6.19, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2,3,4,5-tetrahydroxy-6-oxotetradecanoate is sourced from PubChem (CID 21218535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).