[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate

C64H124O6 — CID 131774832

IUPAC[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C64H124O6/c1-5-8-10-12-14-16-18-20-22-23-24-25-27-33-37-41-45-49-53-57-64(67)70-61(58-68-62(65)55-51-47-43-39-35-31-26-21-19-17-15-13-11-9-6-2)59-69-63(66)56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-60(4)7-3/h60-61H,5-59H2,1-4H3/t60?,61-/m1/s1
InChIKeyHVWPJMCHVVDPBS-MBLVYYNZSA-N
MW989.69 g/mol
LogP21.36
Rot. Bonds59

About [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate

[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate (PubChem CID 131774832) has the molecular formula C64H124O6 and a molecular weight of 989.69 g/mol. Its IUPAC name is [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
PubChem CID131774832
Molecular FormulaC64H124O6
Molecular Weight989.69 g/mol
Exact Mass988.94
IUPAC Name[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C64H124O6/c1-5-8-10-12-14-16-18-20-22-23-24-25-27-33-37-41-45-49-53-57-64(67)70-61(58-68-62(65)55-51-47-43-39-35-31-26-21-19-17-15-13-11-9-6-2)59-69-63(66)56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-60(4)7-3/h60-61H,5-59H2,1-4H3/t60?,61-/m1/s1
InChIKeyHVWPJMCHVVDPBS-MBLVYYNZSA-N
XLogP21.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.69
LogP ≤ 521.36
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 [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate (CID 131774832) is [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate?
The InChIKey is HVWPJMCHVVDPBS-MBLVYYNZSA-N. The full InChI is InChI=1S/C64H124O6/c1-5-8-10-12-14-16-18-20-22-23-24-25-27-33-37-41-45-49-53-57-64(67)70-61(58-68-62(65)55-51-47-43-39-35-31-26-21-19-17-15-13-11-9-6-2)59-69-63(66)56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-60(4)7-3/h60-61H,5-59H2,1-4H3/t60?,61-/m1/s1.
What are the key properties of [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate?
[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate has a molecular weight of 989.69 g/mol, XLogP of 21.36, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 131774832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).