2,3-didecoxypropyl dihydrogen phosphate

C23H49O6P — CID 87439612

IUPAC2,3-didecoxypropyl dihydrogen phosphate
SMILESCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCC
InChIInChI=1S/C23H49O6P/c1-3-5-7-9-11-13-15-17-19-27-21-23(22-29-30(24,25)26)28-20-18-16-14-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H2,24,25,26)
InChIKeyOAOIUJGQYOYBTB-UHFFFAOYSA-N
MW452.61 g/mol
LogP6.78
Rot. Bonds24

About 2,3-didecoxypropyl dihydrogen phosphate

2,3-didecoxypropyl dihydrogen phosphate (PubChem CID 87439612) has the molecular formula C23H49O6P and a molecular weight of 452.61 g/mol. Its IUPAC name is 2,3-didecoxypropyl dihydrogen phosphate.

Molecular Properties

Compound Name2,3-didecoxypropyl dihydrogen phosphate
PubChem CID87439612
Molecular FormulaC23H49O6P
Molecular Weight452.61 g/mol
Exact Mass452.33
IUPAC Name2,3-didecoxypropyl dihydrogen phosphate
SMILESCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCC
InChIInChI=1S/C23H49O6P/c1-3-5-7-9-11-13-15-17-19-27-21-23(22-29-30(24,25)26)28-20-18-16-14-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H2,24,25,26)
InChIKeyOAOIUJGQYOYBTB-UHFFFAOYSA-N
XLogP6.78
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771

Frequently Asked Questions

What is the IUPAC name of 2,3-didecoxypropyl dihydrogen phosphate?
The IUPAC name of 2,3-didecoxypropyl dihydrogen phosphate (CID 87439612) is 2,3-didecoxypropyl dihydrogen phosphate.
What is the SMILES notation for 2,3-didecoxypropyl dihydrogen phosphate?
The canonical SMILES for 2,3-didecoxypropyl dihydrogen phosphate is CCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCC.
What is the InChIKey of 2,3-didecoxypropyl dihydrogen phosphate?
The InChIKey is OAOIUJGQYOYBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O6P/c1-3-5-7-9-11-13-15-17-19-27-21-23(22-29-30(24,25)26)28-20-18-16-14-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H2,24,25,26).
What are the key properties of 2,3-didecoxypropyl dihydrogen phosphate?
2,3-didecoxypropyl dihydrogen phosphate has a molecular weight of 452.61 g/mol, XLogP of 6.78, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didecoxypropyl dihydrogen phosphate is sourced from PubChem (CID 87439612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).