[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate

C61H118O6 — CID 131811244

IUPAC[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C61H118O6/c1-5-8-10-12-14-16-18-20-21-22-23-24-25-29-33-37-41-45-49-53-60(63)66-56-58(55-65-59(62)52-48-44-40-36-32-19-17-15-13-11-9-6-2)67-61(64)54-50-46-42-38-34-30-27-26-28-31-35-39-43-47-51-57(4)7-3/h57-58H,5-56H2,1-4H3/t57?,58-/m0/s1
InChIKeyDBBZKVORJKJLRK-ISBVVKTBSA-N
MW947.61 g/mol
LogP20.19
Rot. Bonds56

About [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate

[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate (PubChem CID 131811244) has the molecular formula C61H118O6 and a molecular weight of 947.61 g/mol. Its IUPAC name is [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate
PubChem CID131811244
Molecular FormulaC61H118O6
Molecular Weight947.61 g/mol
Exact Mass946.89
IUPAC Name[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C61H118O6/c1-5-8-10-12-14-16-18-20-21-22-23-24-25-29-33-37-41-45-49-53-60(63)66-56-58(55-65-59(62)52-48-44-40-36-32-19-17-15-13-11-9-6-2)67-61(64)54-50-46-42-38-34-30-27-26-28-31-35-39-43-47-51-57(4)7-3/h57-58H,5-56H2,1-4H3/t57?,58-/m0/s1
InChIKeyDBBZKVORJKJLRK-ISBVVKTBSA-N
XLogP20.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 520.19
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-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate?
The IUPAC name of [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate (CID 131811244) is [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate?
The InChIKey is DBBZKVORJKJLRK-ISBVVKTBSA-N. The full InChI is InChI=1S/C61H118O6/c1-5-8-10-12-14-16-18-20-21-22-23-24-25-29-33-37-41-45-49-53-60(63)66-56-58(55-65-59(62)52-48-44-40-36-32-19-17-15-13-11-9-6-2)67-61(64)54-50-46-42-38-34-30-27-26-28-31-35-39-43-47-51-57(4)7-3/h57-58H,5-56H2,1-4H3/t57?,58-/m0/s1.
What are the key properties of [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate?
[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate has a molecular weight of 947.61 g/mol, XLogP of 20.19, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate is sourced from PubChem (CID 131811244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).