[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate

C28H55O8P — CID 131822359

IUPAC[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C28H55O8P/c1-5-25(4)19-15-11-7-9-12-16-20-27(29)34-22-26(23-35-37(31,32)33)36-28(30)21-17-13-8-6-10-14-18-24(2)3/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t25?,26-/m1/s1
InChIKeyKXXIDRGIKFBJDL-FXDYGKIASA-N
MW550.71 g/mol
LogP7.49
Rot. Bonds25

About [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate

[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate (PubChem CID 131822359) has the molecular formula C28H55O8P and a molecular weight of 550.71 g/mol. Its IUPAC name is [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate.

Molecular Properties

Compound Name[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
PubChem CID131822359
Molecular FormulaC28H55O8P
Molecular Weight550.71 g/mol
Exact Mass550.36
IUPAC Name[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C28H55O8P/c1-5-25(4)19-15-11-7-9-12-16-20-27(29)34-22-26(23-35-37(31,32)33)36-28(30)21-17-13-8-6-10-14-18-24(2)3/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t25?,26-/m1/s1
InChIKeyKXXIDRGIKFBJDL-FXDYGKIASA-N
XLogP7.49
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 57.49
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)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
CID 131822367
[(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)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate?
The IUPAC name of [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate (CID 131822359) is [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate.
What is the SMILES notation for [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate?
The canonical SMILES for [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate?
The InChIKey is KXXIDRGIKFBJDL-FXDYGKIASA-N. The full InChI is InChI=1S/C28H55O8P/c1-5-25(4)19-15-11-7-9-12-16-20-27(29)34-22-26(23-35-37(31,32)33)36-28(30)21-17-13-8-6-10-14-18-24(2)3/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t25?,26-/m1/s1.
What are the key properties of [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate?
[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate has a molecular weight of 550.71 g/mol, XLogP of 7.49, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate is sourced from PubChem (CID 131822359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).