[(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate

C57H110O6 — CID 131774210

IUPAC[(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C57H110O6/c1-5-8-10-12-14-16-17-18-19-20-21-22-26-29-33-37-41-45-49-56(59)62-52-54(51-61-55(58)48-44-40-36-31-15-13-11-9-6-2)63-57(60)50-46-42-38-34-30-27-24-23-25-28-32-35-39-43-47-53(4)7-3/h53-54H,5-52H2,1-4H3/t53?,54-/m1/s1
InChIKeyBPVGFIVAFBUXQA-HVISTYRSSA-N
MW891.50 g/mol
LogP18.62
Rot. Bonds52

About [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate

[(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate (PubChem CID 131774210) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate.

Molecular Properties

Compound Name[(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate
PubChem CID131774210
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name[(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C57H110O6/c1-5-8-10-12-14-16-17-18-19-20-21-22-26-29-33-37-41-45-49-56(59)62-52-54(51-61-55(58)48-44-40-36-31-15-13-11-9-6-2)63-57(60)50-46-42-38-34-30-27-24-23-25-28-32-35-39-43-47-53(4)7-3/h53-54H,5-52H2,1-4H3/t53?,54-/m1/s1
InChIKeyBPVGFIVAFBUXQA-HVISTYRSSA-N
XLogP18.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate?
The IUPAC name of [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate (CID 131774210) is [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate.
What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate?
The canonical SMILES for [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate?
The InChIKey is BPVGFIVAFBUXQA-HVISTYRSSA-N. The full InChI is InChI=1S/C57H110O6/c1-5-8-10-12-14-16-17-18-19-20-21-22-26-29-33-37-41-45-49-56(59)62-52-54(51-61-55(58)48-44-40-36-31-15-13-11-9-6-2)63-57(60)50-46-42-38-34-30-27-24-23-25-28-32-35-39-43-47-53(4)7-3/h53-54H,5-52H2,1-4H3/t53?,54-/m1/s1.
What are the key properties of [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate?
[(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate has a molecular weight of 891.50 g/mol, XLogP of 18.62, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate is sourced from PubChem (CID 131774210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).