[2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate

C20H26F16O8P2-2 — CID 58616426

IUPAC[2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate
SMILESCCC(CCC(CC)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)P(=O)([O-])O)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)P(=O)([O-])O
InChIInChI=1S/C20H28F16O8P2/c1-3-11(7-9-13(21,22)15(25,26)43-17(29,30)19(33,34)45(37,38)39)5-6-12(4-2)8-10-14(23,24)16(27,28)44-18(31,32)20(35,36)46(40,41)42/h11-12H,3-10H2,1-2H3,(H2,37,38,39)(H2,40,41,42)/p-2
InChIKeyNXISCRRANGRJCY-UHFFFAOYSA-L
MW760.34 g/mol
LogP7.33
Rot. Bonds21

About [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate

[2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate (PubChem CID 58616426) has the molecular formula C20H26F16O8P2-2 and a molecular weight of 760.34 g/mol. Its IUPAC name is [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate
PubChem CID58616426
Molecular FormulaC20H26F16O8P2-2
Molecular Weight760.34 g/mol
Exact Mass760.09
IUPAC Name[2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate
SMILESCCC(CCC(CC)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)P(=O)([O-])O)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)P(=O)([O-])O
InChIInChI=1S/C20H28F16O8P2/c1-3-11(7-9-13(21,22)15(25,26)43-17(29,30)19(33,34)45(37,38)39)5-6-12(4-2)8-10-14(23,24)16(27,28)44-18(31,32)20(35,36)46(40,41)42/h11-12H,3-10H2,1-2H3,(H2,37,38,39)(H2,40,41,42)/p-2
InChIKeyNXISCRRANGRJCY-UHFFFAOYSA-L
XLogP7.33
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.34
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate with MolForge

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Related Compounds

hydroxy-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]butoxy]ethyl]phosphinate
CID 58616420
6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate
CID 87919228
2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58616475
6-chloro-4-ethyl-1,1,1-trifluorohexane
CID 174468654
5-ethyl-2,2-difluorooctane
CID 144565046
(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
CID 135236404
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
dilithium;hydrogen phosphate;1,1,1,2,2-pentafluoroethane
CID 174718444
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
magnesium bis(2-ethylhexyl) phosphate
CID 23071492

Frequently Asked Questions

What is the IUPAC name of [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate?
The IUPAC name of [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate (CID 58616426) is [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate is CCC(CCC(CC)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)P(=O)([O-])O)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)P(=O)([O-])O.
What is the InChIKey of [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate?
The InChIKey is NXISCRRANGRJCY-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H28F16O8P2/c1-3-11(7-9-13(21,22)15(25,26)43-17(29,30)19(33,34)45(37,38)39)5-6-12(4-2)8-10-14(23,24)16(27,28)44-18(31,32)20(35,36)46(40,41)42/h11-12H,3-10H2,1-2H3,(H2,37,38,39)(H2,40,41,42)/p-2.
What are the key properties of [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate?
[2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate has a molecular weight of 760.34 g/mol, XLogP of 7.33, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-[1,1,2,2-tetrafluoro-2-[hydroxy(oxido)phosphoryl]ethoxy]dodecoxy]-1,1,2,2-tetrafluoroethyl]-hydroxyphosphinate is sourced from PubChem (CID 58616426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).