[(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate

C58H112O6 — CID 131770495

IUPAC[(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-26-31-35-39-43-47-51-58(61)64-55(52-62-56(59)49-45-41-37-33-28-16-14-12-10-8-6-2)53-63-57(60)50-46-42-38-34-30-27-24-25-29-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m1/s1
InChIKeyTWVAZBWUPBKWMB-KZRJWCEASA-N
MW905.53 g/mol
LogP19.02
Rot. Bonds53

About [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate

[(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate (PubChem CID 131770495) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate
PubChem CID131770495
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-26-31-35-39-43-47-51-58(61)64-55(52-62-56(59)49-45-41-37-33-28-16-14-12-10-8-6-2)53-63-57(60)50-46-42-38-34-30-27-24-25-29-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m1/s1
InChIKeyTWVAZBWUPBKWMB-KZRJWCEASA-N
XLogP19.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 519.02
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate (CID 131770495) is [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate?
The InChIKey is TWVAZBWUPBKWMB-KZRJWCEASA-N. The full InChI is InChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-26-31-35-39-43-47-51-58(61)64-55(52-62-56(59)49-45-41-37-33-28-16-14-12-10-8-6-2)53-63-57(60)50-46-42-38-34-30-27-24-25-29-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m1/s1.
What are the key properties of [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate?
[(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate has a molecular weight of 905.53 g/mol, XLogP of 19.02, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 131770495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).