[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate

C41H83O9P — CID 165335136

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C41H83O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-14-12-10-8-6-4-2/h39-40,42-43H,3-38H2,1-2H3,(H,45,46)
InChIKeyZJKCQCANODHYIG-UHFFFAOYSA-N
MW751.08 g/mol
LogP11.53
Rot. Bonds42

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate (PubChem CID 165335136) has the molecular formula C41H83O9P and a molecular weight of 751.08 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate
PubChem CID165335136
Molecular FormulaC41H83O9P
Molecular Weight751.08 g/mol
Exact Mass750.58
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C41H83O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-14-12-10-8-6-4-2/h39-40,42-43H,3-38H2,1-2H3,(H,45,46)
InChIKeyZJKCQCANODHYIG-UHFFFAOYSA-N
XLogP11.53
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.08
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate
CID 165232909
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl] heptadecanoate
CID 165251242
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate
CID 75960225
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
CID 165181796
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] pentadecanoate
CID 165317194
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-dodecoxypropan-2-yl] tetracosanoate
CID 165332163
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] decanoate
CID 165310978
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] pentadecanoate
CID 165335772
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] icosanoate
CID 52927333
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52927305
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 165286600
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] hexacosanoate
CID 165311895

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate (CID 165335136) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate?
The InChIKey is ZJKCQCANODHYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-14-12-10-8-6-4-2/h39-40,42-43H,3-38H2,1-2H3,(H,45,46).
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate has a molecular weight of 751.08 g/mol, XLogP of 11.53, 42 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate is sourced from PubChem (CID 165335136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).