3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate

C20H21F21O4P- — CID 23236693

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate
SMILESCCCCCCCCOP(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H22F21O4P/c1-2-3-4-5-6-7-9-44-46(42,43)45-10-8-11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h2-10H2,1H3,(H,42,43)/p-1
InChIKeyXZGUXTYNYVOSAI-UHFFFAOYSA-M
MW755.32 g/mol
LogP9.52
Rot. Bonds20

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate (PubChem CID 23236693) has the molecular formula C20H21F21O4P- and a molecular weight of 755.32 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate
PubChem CID23236693
Molecular FormulaC20H21F21O4P-
Molecular Weight755.32 g/mol
Exact Mass755.08
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate
SMILESCCCCCCCCOP(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H22F21O4P/c1-2-3-4-5-6-7-9-44-46(42,43)45-10-8-11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h2-10H2,1H3,(H,42,43)/p-1
InChIKeyXZGUXTYNYVOSAI-UHFFFAOYSA-M
XLogP9.52
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.32
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 102398895
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 138394217
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
calcium bis(dihexyl phosphate)
CID 159957382
diicosyl phosphate
CID 21219883
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-octoxydodecane
CID 18787826
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate (CID 23236693) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate is CCCCCCCCOP(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate?
The InChIKey is XZGUXTYNYVOSAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F21O4P/c1-2-3-4-5-6-7-9-44-46(42,43)45-10-8-11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h2-10H2,1H3,(H,42,43)/p-1.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate has a molecular weight of 755.32 g/mol, XLogP of 9.52, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate is sourced from PubChem (CID 23236693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).