[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate

C34H67O8P — CID 131822365

IUPAC[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H67O8P/c1-5-31(4)25-21-17-14-15-18-22-26-33(35)40-28-32(29-41-43(37,38)39)42-34(36)27-23-19-13-11-9-7-6-8-10-12-16-20-24-30(2)3/h30-32H,5-29H2,1-4H3,(H2,37,38,39)/t31?,32-/m1/s1
InChIKeySFDJYXVEGKSDCN-IADGFXSZSA-N
MW634.88 g/mol
LogP9.84
Rot. Bonds31

About [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate

[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate (PubChem CID 131822365) has the molecular formula C34H67O8P and a molecular weight of 634.88 g/mol. Its IUPAC name is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
PubChem CID131822365
Molecular FormulaC34H67O8P
Molecular Weight634.88 g/mol
Exact Mass634.46
IUPAC Name[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H67O8P/c1-5-31(4)25-21-17-14-15-18-22-26-33(35)40-28-32(29-41-43(37,38)39)42-34(36)27-23-19-13-11-9-7-6-8-10-12-16-20-24-30(2)3/h30-32H,5-29H2,1-4H3,(H2,37,38,39)/t31?,32-/m1/s1
InChIKeySFDJYXVEGKSDCN-IADGFXSZSA-N
XLogP9.84
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 59.84
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] 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-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] 16-methylheptadecanoate?
The IUPAC name of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate (CID 131822365) is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate.
What is the SMILES notation for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate?
The canonical SMILES for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate?
The InChIKey is SFDJYXVEGKSDCN-IADGFXSZSA-N. The full InChI is InChI=1S/C34H67O8P/c1-5-31(4)25-21-17-14-15-18-22-26-33(35)40-28-32(29-41-43(37,38)39)42-34(36)27-23-19-13-11-9-7-6-8-10-12-16-20-24-30(2)3/h30-32H,5-29H2,1-4H3,(H2,37,38,39)/t31?,32-/m1/s1.
What are the key properties of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate?
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate has a molecular weight of 634.88 g/mol, XLogP of 9.84, 31 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] 16-methylheptadecanoate is sourced from PubChem (CID 131822365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).