(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate

C37H73O8P — CID 75962374

IUPAC(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)
InChIKeyAHCLYDGUGVBHFG-UHFFFAOYSA-N
MW676.96 g/mol
LogP11.29
Rot. Bonds36

About (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate

(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate (PubChem CID 75962374) has the molecular formula C37H73O8P and a molecular weight of 676.96 g/mol. Its IUPAC name is (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate.

Molecular Properties

Compound Name(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
PubChem CID75962374
Molecular FormulaC37H73O8P
Molecular Weight676.96 g/mol
Exact Mass676.50
IUPAC Name(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)
InChIKeyAHCLYDGUGVBHFG-UHFFFAOYSA-N
XLogP11.29
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.96
LogP ≤ 511.29
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-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate?
The IUPAC name of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate (CID 75962374) is (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate.
What is the SMILES notation for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate?
The canonical SMILES for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate?
The InChIKey is AHCLYDGUGVBHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42).
What are the key properties of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate?
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate has a molecular weight of 676.96 g/mol, XLogP of 11.29, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate is sourced from PubChem (CID 75962374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).