[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate

C33H65O8P — CID 131822364

IUPAC[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H65O8P/c1-5-30(4)24-20-16-13-14-17-21-25-32(34)39-27-31(28-40-42(36,37)38)41-33(35)26-22-18-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31H,5-28H2,1-4H3,(H2,36,37,38)/t30?,31-/m1/s1
InChIKeyRPGJFBVDKPLJCB-NLIBRCFJSA-N
MW620.85 g/mol
LogP9.44
Rot. Bonds30

About [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate

[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate (PubChem CID 131822364) has the molecular formula C33H65O8P and a molecular weight of 620.85 g/mol. Its IUPAC name is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
PubChem CID131822364
Molecular FormulaC33H65O8P
Molecular Weight620.85 g/mol
Exact Mass620.44
IUPAC Name[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H65O8P/c1-5-30(4)24-20-16-13-14-17-21-25-32(34)39-27-31(28-40-42(36,37)38)41-33(35)26-22-18-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31H,5-28H2,1-4H3,(H2,36,37,38)/t30?,31-/m1/s1
InChIKeyRPGJFBVDKPLJCB-NLIBRCFJSA-N
XLogP9.44
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 59.44
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] 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-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-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131823190

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?
The IUPAC name of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate (CID 131822364) is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate.
What is the SMILES notation for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?
The canonical SMILES for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?
The InChIKey is RPGJFBVDKPLJCB-NLIBRCFJSA-N. The full InChI is InChI=1S/C33H65O8P/c1-5-30(4)24-20-16-13-14-17-21-25-32(34)39-27-31(28-40-42(36,37)38)41-33(35)26-22-18-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31H,5-28H2,1-4H3,(H2,36,37,38)/t30?,31-/m1/s1.
What are the key properties of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate?
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate has a molecular weight of 620.85 g/mol, XLogP of 9.44, 30 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] 15-methylhexadecanoate is sourced from PubChem (CID 131822364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).