[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate

C41H81O8P — CID 138220907

IUPAC[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C41H81O8P/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-23-18-16-14-12-10-8-5-2/h39H,4-38H2,1-3H3,(H,44,45)
InChIKeyNOIUHUWDOLTBHG-UHFFFAOYSA-N
MW733.06 g/mol
LogP13.12
Rot. Bonds40

About [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate (PubChem CID 138220907) has the molecular formula C41H81O8P and a molecular weight of 733.06 g/mol. Its IUPAC name is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
PubChem CID138220907
Molecular FormulaC41H81O8P
Molecular Weight733.06 g/mol
Exact Mass732.57
IUPAC Name[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C41H81O8P/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-23-18-16-14-12-10-8-5-2/h39H,4-38H2,1-3H3,(H,44,45)
InChIKeyNOIUHUWDOLTBHG-UHFFFAOYSA-N
XLogP13.12
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 513.12
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-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
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
CID 138117418
[(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-hexadecanoyloxypropan-2-yl] icosanoate?
The IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate (CID 138220907) is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate.
What is the SMILES notation for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate?
The canonical SMILES for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate?
The InChIKey is NOIUHUWDOLTBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81O8P/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-23-18-16-14-12-10-8-5-2/h39H,4-38H2,1-3H3,(H,44,45).
What are the key properties of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate?
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate has a molecular weight of 733.06 g/mol, XLogP of 13.12, 40 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-hexadecanoyloxypropan-2-yl] icosanoate is sourced from PubChem (CID 138220907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).