[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate

C64H124O6 — CID 131775683

IUPAC[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-34-39-44-49-54-62(65)68-57-61(58-69-63(66)55-50-45-40-35-30-26-21-23-28-33-38-43-48-53-60(4)5)70-64(67)56-51-46-41-36-31-25-20-19-22-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3/t61-/m0/s1
InChIKeyFWANEZJTBFZYTC-WMNDHARXSA-N
MW989.69 g/mol
LogP21.21
Rot. Bonds58

About [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate

[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate (PubChem CID 131775683) has the molecular formula C64H124O6 and a molecular weight of 989.69 g/mol. Its IUPAC name is [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate.

Molecular Properties

Compound Name[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
PubChem CID131775683
Molecular FormulaC64H124O6
Molecular Weight989.69 g/mol
Exact Mass988.94
IUPAC Name[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-34-39-44-49-54-62(65)68-57-61(58-69-63(66)55-50-45-40-35-30-26-21-23-28-33-38-43-48-53-60(4)5)70-64(67)56-51-46-41-36-31-25-20-19-22-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3/t61-/m0/s1
InChIKeyFWANEZJTBFZYTC-WMNDHARXSA-N
XLogP21.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.69
LogP ≤ 521.21
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
[(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
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
CID 131776489

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The IUPAC name of [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate (CID 131775683) is [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate.
What is the SMILES notation for [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The canonical SMILES for [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The InChIKey is FWANEZJTBFZYTC-WMNDHARXSA-N. The full InChI is InChI=1S/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-34-39-44-49-54-62(65)68-57-61(58-69-63(66)55-50-45-40-35-30-26-21-23-28-33-38-43-48-53-60(4)5)70-64(67)56-51-46-41-36-31-25-20-19-22-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3/t61-/m0/s1.
What are the key properties of [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate has a molecular weight of 989.69 g/mol, XLogP of 21.21, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate is sourced from PubChem (CID 131775683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).