[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate

C22H44F3O7P — CID 11957620

IUPAC[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OCO
InChIInChI=1S/C22H44F3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-21(18-30-19-22(23,24)25)32-33(27,28)31-20-26/h21,26H,2-20H2,1H3,(H,27,28)
InChIKeyLTJRPMXBLUJHIO-UHFFFAOYSA-N
MW508.56 g/mol
LogP6.52
Rot. Bonds24

About [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate

[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate (PubChem CID 11957620) has the molecular formula C22H44F3O7P and a molecular weight of 508.56 g/mol. Its IUPAC name is [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate.

Molecular Properties

Compound Name[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate
PubChem CID11957620
Molecular FormulaC22H44F3O7P
Molecular Weight508.56 g/mol
Exact Mass508.28
IUPAC Name[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OCO
InChIInChI=1S/C22H44F3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-21(18-30-19-22(23,24)25)32-33(27,28)31-20-26/h21,26H,2-20H2,1H3,(H,27,28)
InChIKeyLTJRPMXBLUJHIO-UHFFFAOYSA-N
XLogP6.52
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate
CID 4214
[(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
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
CID 22865319
[(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 140522104
[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid
CID 10411566
2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10510323
[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid
CID 102506222
[3-(2,2-dipropylpentoxy)-2-[5-[[3-(2,2-dipropylpentoxy)-2-[6-[[3-(2,2-dipropylpentoxy)-2-[[2-[[[1-(2,2-dipropylpentoxy)-3-[6-[[1-(2,2-dipropylpentoxy)-3-[6-[[1-(2,2-dipropylpentoxy)-3-[heptoxy(hydroxy)phosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxyhexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxyhexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxypentoxy-hydroxyphosphoryl]oxypropyl] heptyl hydrogen phosphate
CID 147680643
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595

Frequently Asked Questions

What is the IUPAC name of [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate?
The IUPAC name of [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate (CID 11957620) is [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate.
What is the SMILES notation for [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate?
The canonical SMILES for [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OCO.
What is the InChIKey of [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate?
The InChIKey is LTJRPMXBLUJHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44F3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-21(18-30-19-22(23,24)25)32-33(27,28)31-20-26/h21,26H,2-20H2,1H3,(H,27,28).
What are the key properties of [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate?
[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate has a molecular weight of 508.56 g/mol, XLogP of 6.52, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl hydrogen phosphate is sourced from PubChem (CID 11957620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).