2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate

C26H53O7P — CID 167279667

IUPAC2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCOP(=O)(OC)OCC(O)CO
InChIInChI=1S/C26H53O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(28)21-18-19-22-32-34(30,31-2)33-24-26(29)23-27/h26-27,29H,3-24H2,1-2H3
InChIKeyBWGYIMWGRCTUFF-UHFFFAOYSA-N
MW508.68 g/mol
LogP7.13
Rot. Bonds27

About 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate

2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate (PubChem CID 167279667) has the molecular formula C26H53O7P and a molecular weight of 508.68 g/mol. Its IUPAC name is 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate
PubChem CID167279667
Molecular FormulaC26H53O7P
Molecular Weight508.68 g/mol
Exact Mass508.35
IUPAC Name2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCOP(=O)(OC)OCC(O)CO
InChIInChI=1S/C26H53O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(28)21-18-19-22-32-34(30,31-2)33-24-26(29)23-27/h26-27,29H,3-24H2,1-2H3
InChIKeyBWGYIMWGRCTUFF-UHFFFAOYSA-N
XLogP7.13
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate
CID 175855970
2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate
CID 87528865
[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate
CID 66572937
2-hydroxydodecyl dimethyl phosphate
CID 10018272
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
CID 130351819
propane-1,2,3-triol;tributyl phosphate
CID 162064877
butyl hexadecyl methyl phosphate;trimethylazanium
CID 145097672
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
2-hydroxyethyl ditridecyl phosphate
CID 86141691
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate?
The IUPAC name of 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate (CID 167279667) is 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate?
The canonical SMILES for 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate is CCCCCCCCCCCCCCCCCC(=O)CCCCOP(=O)(OC)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate?
The InChIKey is BWGYIMWGRCTUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(28)21-18-19-22-32-34(30,31-2)33-24-26(29)23-27/h26-27,29H,3-24H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate?
2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate has a molecular weight of 508.68 g/mol, XLogP of 7.13, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate is sourced from PubChem (CID 167279667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).