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

C22H43F3O7P- — CID 53299181

IUPAC[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl 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)/p-1
InChIKeyLTJRPMXBLUJHIO-UHFFFAOYSA-M
MW507.55 g/mol
LogP5.88
Rot. Bonds24

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

[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate (PubChem CID 53299181) has the molecular formula C22H43F3O7P- and a molecular weight of 507.55 g/mol. Its IUPAC name is [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate.

Molecular Properties

Compound Name[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate
PubChem CID53299181
Molecular FormulaC22H43F3O7P-
Molecular Weight507.55 g/mol
Exact Mass507.27
IUPAC Name[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl 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)/p-1
InChIKeyLTJRPMXBLUJHIO-UHFFFAOYSA-M
XLogP5.88
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 hydrogen phosphate
CID 11957620
lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate
CID 4214
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid
CID 10411566
[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid
CID 102506222
[(2R)-1-methoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl hydrogen phosphate
CID 657052
[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313186
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460

Frequently Asked Questions

What is the IUPAC name of [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate?
The IUPAC name of [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate (CID 53299181) is [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate.
What is the SMILES notation for [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate?
The canonical SMILES for [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl 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 phosphate?
The InChIKey is LTJRPMXBLUJHIO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate?
[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate has a molecular weight of 507.55 g/mol, XLogP of 5.88, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydroxymethyl phosphate is sourced from PubChem (CID 53299181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).