[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate

C52H103O8P — CID 138117418

IUPAC[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C52H103O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)58-6-3)48-57-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h50H,4-49H2,1-3H3,(H,55,56)
InChIKeyAEYQCTDQPOCCMN-UHFFFAOYSA-N
MW887.36 g/mol
LogP17.41
Rot. Bonds51

About [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate (PubChem CID 138117418) has the molecular formula C52H103O8P and a molecular weight of 887.36 g/mol. Its IUPAC name is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate.

Molecular Properties

Compound Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
PubChem CID138117418
Molecular FormulaC52H103O8P
Molecular Weight887.36 g/mol
Exact Mass886.74
IUPAC Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C52H103O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)58-6-3)48-57-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h50H,4-49H2,1-3H3,(H,55,56)
InChIKeyAEYQCTDQPOCCMN-UHFFFAOYSA-N
XLogP17.41
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.36
LogP ≤ 517.41
H-Bond Donors ≤ 51
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

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
CID 155804232
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 138164724
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138204495
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane
CID 167530366

Frequently Asked Questions

What is the IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate?
The IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate (CID 138117418) is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate.
What is the SMILES notation for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate?
The canonical SMILES for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate?
The InChIKey is AEYQCTDQPOCCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)58-6-3)48-57-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h50H,4-49H2,1-3H3,(H,55,56).
What are the key properties of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate?
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate has a molecular weight of 887.36 g/mol, XLogP of 17.41, 51 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 138117418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).