[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate

C45H89O8P — CID 131822398

IUPAC[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H89O8P/c1-5-42(4)36-32-28-24-20-16-12-9-10-13-17-21-25-29-33-37-44(46)51-39-43(40-52-54(48,49)50)53-45(47)38-34-30-26-22-18-14-8-6-7-11-15-19-23-27-31-35-41(2)3/h41-43H,5-40H2,1-4H3,(H2,48,49,50)/t42?,43-/m1/s1
InChIKeyQJVHHOYECGJDOA-XFCPCMSTSA-N
MW789.17 g/mol
LogP14.13
Rot. Bonds42

About [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate

[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate (PubChem CID 131822398) has the molecular formula C45H89O8P and a molecular weight of 789.17 g/mol. Its IUPAC name is [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
PubChem CID131822398
Molecular FormulaC45H89O8P
Molecular Weight789.17 g/mol
Exact Mass788.63
IUPAC Name[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H89O8P/c1-5-42(4)36-32-28-24-20-16-12-9-10-13-17-21-25-29-33-37-44(46)51-39-43(40-52-54(48,49)50)53-45(47)38-34-30-26-22-18-14-8-6-7-11-15-19-23-27-31-35-41(2)3/h41-43H,5-40H2,1-4H3,(H2,48,49,50)/t42?,43-/m1/s1
InChIKeyQJVHHOYECGJDOA-XFCPCMSTSA-N
XLogP14.13
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.17
LogP ≤ 514.13
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)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
CID 131822365
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
CID 131822364
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
CID 131822367
[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
CID 131822359
[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822395
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
CID 131822338
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375
[(2R)-2-nonadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822379
[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 131822279
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate
CID 131823206

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
The IUPAC name of [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate (CID 131822398) is [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate.
What is the SMILES notation for [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
The canonical SMILES for [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
The InChIKey is QJVHHOYECGJDOA-XFCPCMSTSA-N. The full InChI is InChI=1S/C45H89O8P/c1-5-42(4)36-32-28-24-20-16-12-9-10-13-17-21-25-29-33-37-44(46)51-39-43(40-52-54(48,49)50)53-45(47)38-34-30-26-22-18-14-8-6-7-11-15-19-23-27-31-35-41(2)3/h41-43H,5-40H2,1-4H3,(H2,48,49,50)/t42?,43-/m1/s1.
What are the key properties of [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate has a molecular weight of 789.17 g/mol, XLogP of 14.13, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate is sourced from PubChem (CID 131822398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).