lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate

C22H43F3LiO6P — CID 4214

IUPAClithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC.[Li+]
InChIInChI=1S/C22H44F3O6P.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25;/h21H,3-20H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKeyGDLMLQJISATCEL-UHFFFAOYSA-M
MW498.49 g/mol
LogP3.57
Rot. Bonds23

About lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate

lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate (PubChem CID 4214) has the molecular formula C22H43F3LiO6P and a molecular weight of 498.49 g/mol. Its IUPAC name is lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate.

Molecular Properties

Compound Namelithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate
PubChem CID4214
Molecular FormulaC22H43F3LiO6P
Molecular Weight498.49 g/mol
Exact Mass498.29
IUPAC Namelithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC.[Li+]
InChIInChI=1S/C22H44F3O6P.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25;/h21H,3-20H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKeyGDLMLQJISATCEL-UHFFFAOYSA-M
XLogP3.57
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate
CID 53299181
[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate
CID 11957620
[(2R)-1-methoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl hydrogen phosphate
CID 657052
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid
CID 102506222
heptyl methyl phosphate
CID 22497569
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532

Frequently Asked Questions

What is the IUPAC name of lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate?
The IUPAC name of lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate (CID 4214) is lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate.
What is the SMILES notation for lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate?
The canonical SMILES for lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate is CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC.[Li+].
What is the InChIKey of lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate?
The InChIKey is GDLMLQJISATCEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44F3O6P.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25;/h21H,3-20H2,1-2H3,(H,26,27);/q;+1/p-1.
What are the key properties of lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate?
lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate has a molecular weight of 498.49 g/mol, XLogP of 3.57, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate is sourced from PubChem (CID 4214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).