(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate

C41H81O8P — CID 75962409

IUPAC(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C41H81O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H2,44,45,46)
InChIKeyWSHAXIXHAXRXGT-UHFFFAOYSA-N
MW733.06 g/mol
LogP12.85
Rot. Bonds40

About (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate

(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate (PubChem CID 75962409) has the molecular formula C41H81O8P and a molecular weight of 733.06 g/mol. Its IUPAC name is (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate.

Molecular Properties

Compound Name(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
PubChem CID75962409
Molecular FormulaC41H81O8P
Molecular Weight733.06 g/mol
Exact Mass732.57
IUPAC Name(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C41H81O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H2,44,45,46)
InChIKeyWSHAXIXHAXRXGT-UHFFFAOYSA-N
XLogP12.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate?
The IUPAC name of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate (CID 75962409) is (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate.
What is the SMILES notation for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate?
The canonical SMILES for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate?
The InChIKey is WSHAXIXHAXRXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H2,44,45,46).
What are the key properties of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate?
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate has a molecular weight of 733.06 g/mol, XLogP of 12.85, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate is sourced from PubChem (CID 75962409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).