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

C25H49O8P — CID 138177055

IUPAC(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O
InChIInChI=1S/C25H49O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)33-24(21-31-23(2)26)22-32-34(28,29)30/h24H,3-22H2,1-2H3,(H2,28,29,30)
InChIKeyIIEMRCPYRPQLAI-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.61
Rot. Bonds24

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

(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate (PubChem CID 138177055) has the molecular formula C25H49O8P and a molecular weight of 508.63 g/mol. Its IUPAC name is (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate.

Molecular Properties

Compound Name(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate
PubChem CID138177055
Molecular FormulaC25H49O8P
Molecular Weight508.63 g/mol
Exact Mass508.32
IUPAC Name(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O
InChIInChI=1S/C25H49O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)33-24(21-31-23(2)26)22-32-34(28,29)30/h24H,3-22H2,1-2H3,(H2,28,29,30)
InChIKeyIIEMRCPYRPQLAI-UHFFFAOYSA-N
XLogP6.61
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.61
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

(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate
CID 138126690
(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138213262
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
CID 138224232
[(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

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate?
The IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate (CID 138177055) is (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate.
What is the SMILES notation for (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate?
The canonical SMILES for (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)O.
What is the InChIKey of (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate?
The InChIKey is IIEMRCPYRPQLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)33-24(21-31-23(2)26)22-32-34(28,29)30/h24H,3-22H2,1-2H3,(H2,28,29,30).
What are the key properties of (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate?
(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate has a molecular weight of 508.63 g/mol, XLogP of 6.61, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate is sourced from PubChem (CID 138177055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).