[(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate

C59H114O6 — CID 131775642

IUPAC[(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C59H114O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-25-28-31-35-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-33-14-12-10-8-6-2)54-64-58(61)51-47-43-39-36-32-29-26-23-22-24-27-30-34-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1
InChIKeyFVBLLBMUXQUSAX-LXXIDKMWSA-N
MW919.55 g/mol
LogP19.41
Rot. Bonds54

About [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate

[(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate (PubChem CID 131775642) has the molecular formula C59H114O6 and a molecular weight of 919.55 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate.

Molecular Properties

Compound Name[(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate
PubChem CID131775642
Molecular FormulaC59H114O6
Molecular Weight919.55 g/mol
Exact Mass918.86
IUPAC Name[(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C59H114O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-25-28-31-35-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-33-14-12-10-8-6-2)54-64-58(61)51-47-43-39-36-32-29-26-23-22-24-27-30-34-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1
InChIKeyFVBLLBMUXQUSAX-LXXIDKMWSA-N
XLogP19.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.55
LogP ≤ 519.41
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)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate?
The IUPAC name of [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate (CID 131775642) is [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate.
What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate?
The canonical SMILES for [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate?
The InChIKey is FVBLLBMUXQUSAX-LXXIDKMWSA-N. The full InChI is InChI=1S/C59H114O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-25-28-31-35-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-33-14-12-10-8-6-2)54-64-58(61)51-47-43-39-36-32-29-26-23-22-24-27-30-34-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1.
What are the key properties of [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate?
[(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate has a molecular weight of 919.55 g/mol, XLogP of 19.41, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate is sourced from PubChem (CID 131775642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).