[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate

C36H71O8P — CID 131822367

IUPAC[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H71O8P/c1-5-33(4)27-23-19-16-17-20-24-28-35(37)42-30-34(31-43-45(39,40)41)44-36(38)29-25-21-15-13-11-9-7-6-8-10-12-14-18-22-26-32(2)3/h32-34H,5-31H2,1-4H3,(H2,39,40,41)/t33?,34-/m1/s1
InChIKeyZWEDBDKTESNYDT-MUADHRSZSA-N
MW662.93 g/mol
LogP10.62
Rot. Bonds33

About [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate

[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate (PubChem CID 131822367) has the molecular formula C36H71O8P and a molecular weight of 662.93 g/mol. Its IUPAC name is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
PubChem CID131822367
Molecular FormulaC36H71O8P
Molecular Weight662.93 g/mol
Exact Mass662.49
IUPAC Name[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H71O8P/c1-5-33(4)27-23-19-16-17-20-24-28-35(37)42-30-34(31-43-45(39,40)41)44-36(38)29-25-21-15-13-11-9-7-6-8-10-12-14-18-22-26-32(2)3/h32-34H,5-31H2,1-4H3,(H2,39,40,41)/t33?,34-/m1/s1
InChIKeyZWEDBDKTESNYDT-MUADHRSZSA-N
XLogP10.62
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 510.62
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-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822398
[(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)-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-nonadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822379
[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 131822279
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375
[(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)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate (CID 131822367) is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?
The InChIKey is ZWEDBDKTESNYDT-MUADHRSZSA-N. The full InChI is InChI=1S/C36H71O8P/c1-5-33(4)27-23-19-16-17-20-24-28-35(37)42-30-34(31-43-45(39,40)41)44-36(38)29-25-21-15-13-11-9-7-6-8-10-12-14-18-22-26-32(2)3/h32-34H,5-31H2,1-4H3,(H2,39,40,41)/t33?,34-/m1/s1.
What are the key properties of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate has a molecular weight of 662.93 g/mol, XLogP of 10.62, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131822367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).