[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate

C28H55O8P — CID 131822338

IUPAC[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C28H55O8P/c1-4-6-7-14-18-21-27(29)34-23-26(24-35-37(31,32)33)36-28(30)22-19-16-13-11-9-8-10-12-15-17-20-25(3)5-2/h25-26H,4-24H2,1-3H3,(H2,31,32,33)/t25?,26-/m1/s1
InChIKeyYILKFJUQUCGULF-FXDYGKIASA-N
MW550.71 g/mol
LogP7.64
Rot. Bonds26

About [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate

[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate (PubChem CID 131822338) has the molecular formula C28H55O8P and a molecular weight of 550.71 g/mol. Its IUPAC name is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
PubChem CID131822338
Molecular FormulaC28H55O8P
Molecular Weight550.71 g/mol
Exact Mass550.36
IUPAC Name[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C28H55O8P/c1-4-6-7-14-18-21-27(29)34-23-26(24-35-37(31,32)33)36-28(30)22-19-16-13-11-9-8-10-12-15-17-20-25(3)5-2/h25-26H,4-24H2,1-3H3,(H2,31,32,33)/t25?,26-/m1/s1
InChIKeyYILKFJUQUCGULF-FXDYGKIASA-N
XLogP7.64
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 57.64
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)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375
[(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] 18-methylnonadecanoate
CID 131822367
[(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)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] icosanoate
CID 131822297
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
CID 131822553

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate?
The IUPAC name of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate (CID 131822338) is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate.
What is the SMILES notation for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate?
The canonical SMILES for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate is CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate?
The InChIKey is YILKFJUQUCGULF-FXDYGKIASA-N. The full InChI is InChI=1S/C28H55O8P/c1-4-6-7-14-18-21-27(29)34-23-26(24-35-37(31,32)33)36-28(30)22-19-16-13-11-9-8-10-12-15-17-20-25(3)5-2/h25-26H,4-24H2,1-3H3,(H2,31,32,33)/t25?,26-/m1/s1.
What are the key properties of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate?
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate has a molecular weight of 550.71 g/mol, XLogP of 7.64, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate is sourced from PubChem (CID 131822338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).