[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate

C39H77O8P — CID 131822375

IUPAC[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
InChIInChI=1S/C39H77O8P/c1-4-6-7-8-9-10-11-17-21-24-27-30-33-39(41)47-37(35-46-48(42,43)44)34-45-38(40)32-29-26-23-20-18-15-13-12-14-16-19-22-25-28-31-36(3)5-2/h36-37H,4-35H2,1-3H3,(H2,42,43,44)/t36?,37-/m1/s1
InChIKeyHPMFYCGMJZFNMW-SLKOVYPGSA-N
MW705.01 g/mol
LogP11.93
Rot. Bonds37

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

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate (PubChem CID 131822375) has the molecular formula C39H77O8P and a molecular weight of 705.01 g/mol. Its IUPAC name is [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
PubChem CID131822375
Molecular FormulaC39H77O8P
Molecular Weight705.01 g/mol
Exact Mass704.54
IUPAC Name[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
InChIInChI=1S/C39H77O8P/c1-4-6-7-8-9-10-11-17-21-24-27-30-33-39(41)47-37(35-46-48(42,43)44)34-45-38(40)32-29-26-23-20-18-15-13-12-14-16-19-22-25-28-31-36(3)5-2/h36-37H,4-35H2,1-3H3,(H2,42,43,44)/t36?,37-/m1/s1
InChIKeyHPMFYCGMJZFNMW-SLKOVYPGSA-N
XLogP11.93
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.01
LogP ≤ 511.93
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-nonadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822379
[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 131822279
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
CID 131822338
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
CID 71737821
[(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)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
CID 131822367
[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822395
[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
CID 131822359
[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
CID 131822557
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 131822582

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate?
The IUPAC name of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate (CID 131822375) is [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate.
What is the SMILES notation for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate?
The canonical SMILES for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate is CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate?
The InChIKey is HPMFYCGMJZFNMW-SLKOVYPGSA-N. The full InChI is InChI=1S/C39H77O8P/c1-4-6-7-8-9-10-11-17-21-24-27-30-33-39(41)47-37(35-46-48(42,43)44)34-45-38(40)32-29-26-23-20-18-15-13-12-14-16-19-22-25-28-31-36(3)5-2/h36-37H,4-35H2,1-3H3,(H2,42,43,44)/t36?,37-/m1/s1.
What are the key properties of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate?
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate has a molecular weight of 705.01 g/mol, XLogP of 11.93, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate is sourced from PubChem (CID 131822375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).