[(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate

C54H104O6 — CID 131807189

IUPAC[(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C54H104O6/c1-6-7-8-9-10-11-20-24-29-34-39-44-52(55)58-47-51(48-59-53(56)45-40-35-31-26-28-33-38-43-50(4)5)60-54(57)46-41-36-30-25-22-19-17-15-13-12-14-16-18-21-23-27-32-37-42-49(2)3/h49-51H,6-48H2,1-5H3/t51-/m1/s1
InChIKeyDUSMCWAXNWOZGH-NLXJDERGSA-N
MW849.42 g/mol
LogP17.31
Rot. Bonds48

About [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate

[(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate (PubChem CID 131807189) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate
PubChem CID131807189
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Name[(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C54H104O6/c1-6-7-8-9-10-11-20-24-29-34-39-44-52(55)58-47-51(48-59-53(56)45-40-35-31-26-28-33-38-43-50(4)5)60-54(57)46-41-36-30-25-22-19-17-15-13-12-14-16-18-21-23-27-32-37-42-49(2)3/h49-51H,6-48H2,1-5H3/t51-/m1/s1
InChIKeyDUSMCWAXNWOZGH-NLXJDERGSA-N
XLogP17.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 517.31
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)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate?
The IUPAC name of [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate (CID 131807189) is [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate.
What is the SMILES notation for [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate?
The canonical SMILES for [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate is CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate?
The InChIKey is DUSMCWAXNWOZGH-NLXJDERGSA-N. The full InChI is InChI=1S/C54H104O6/c1-6-7-8-9-10-11-20-24-29-34-39-44-52(55)58-47-51(48-59-53(56)45-40-35-31-26-28-33-38-43-50(4)5)60-54(57)46-41-36-30-25-22-19-17-15-13-12-14-16-18-21-23-27-32-37-42-49(2)3/h49-51H,6-48H2,1-5H3/t51-/m1/s1.
What are the key properties of [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate?
[(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate has a molecular weight of 849.42 g/mol, XLogP of 17.31, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131807189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).