[(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate

C57H110O6 — CID 131806543

IUPAC[(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-36-40-44-48-55(58)61-51-54(52-62-56(59)49-45-41-38-34-35-39-43-47-53(3)4)63-57(60)50-46-42-37-33-31-29-26-22-20-18-16-14-12-10-8-6-2/h53-54H,5-52H2,1-4H3/t54-/m1/s1
InChIKeyWRFZKSOHIRXDIP-AXAMJWTMSA-N
MW891.50 g/mol
LogP18.62
Rot. Bonds52

About [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate

[(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate (PubChem CID 131806543) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate
PubChem CID131806543
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name[(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-36-40-44-48-55(58)61-51-54(52-62-56(59)49-45-41-38-34-35-39-43-47-53(3)4)63-57(60)50-46-42-37-33-31-29-26-22-20-18-16-14-12-10-8-6-2/h53-54H,5-52H2,1-4H3/t54-/m1/s1
InChIKeyWRFZKSOHIRXDIP-AXAMJWTMSA-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'}

Analyze [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate?
The IUPAC name of [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate (CID 131806543) is [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate?
The InChIKey is WRFZKSOHIRXDIP-AXAMJWTMSA-N. The full InChI is InChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-36-40-44-48-55(58)61-51-54(52-62-56(59)49-45-41-38-34-35-39-43-47-53(3)4)63-57(60)50-46-42-37-33-31-29-26-22-20-18-16-14-12-10-8-6-2/h53-54H,5-52H2,1-4H3/t54-/m1/s1.
What are the key properties of [(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate?
[(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate 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-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate is sourced from PubChem (CID 131806543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).