[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate

C70H136O6 — CID 131774931

IUPAC[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C70H136O6/c1-7-64(4)56-50-44-38-32-26-20-14-12-10-11-13-15-23-29-35-41-47-53-59-68(71)74-62-67(76-70(73)61-55-49-43-37-31-25-19-17-22-28-34-40-46-52-58-66(6)9-3)63-75-69(72)60-54-48-42-36-30-24-18-16-21-27-33-39-45-51-57-65(5)8-2/h64-67H,7-63H2,1-6H3/t64?,65?,66?,67-/m1/s1
InChIKeyAUDHDZZACBPKHD-NSRGMGRJSA-N
MW1073.85 g/mol
LogP23.41
Rot. Bonds63

About [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate

[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131774931) has the molecular formula C70H136O6 and a molecular weight of 1073.85 g/mol. Its IUPAC name is [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
PubChem CID131774931
Molecular FormulaC70H136O6
Molecular Weight1073.85 g/mol
Exact Mass1073.03
IUPAC Name[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C70H136O6/c1-7-64(4)56-50-44-38-32-26-20-14-12-10-11-13-15-23-29-35-41-47-53-59-68(71)74-62-67(76-70(73)61-55-49-43-37-31-25-19-17-22-28-34-40-46-52-58-66(6)9-3)63-75-69(72)60-54-48-42-36-30-24-18-16-21-27-33-39-45-51-57-65(5)8-2/h64-67H,7-63H2,1-6H3/t64?,65?,66?,67-/m1/s1
InChIKeyAUDHDZZACBPKHD-NSRGMGRJSA-N
XLogP23.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds63
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.85
LogP ≤ 523.41
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

[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811610
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373
[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776841
[(2S)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777169
[(2S)-3-(14-methylhexadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776808
2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
CID 131805122
[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131810370
[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate
CID 131812677
[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131807293
[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate
CID 131811244
[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131773574
[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131805636

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The IUPAC name of [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate (CID 131774931) is [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The canonical SMILES for [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The InChIKey is AUDHDZZACBPKHD-NSRGMGRJSA-N. The full InChI is InChI=1S/C70H136O6/c1-7-64(4)56-50-44-38-32-26-20-14-12-10-11-13-15-23-29-35-41-47-53-59-68(71)74-62-67(76-70(73)61-55-49-43-37-31-25-19-17-22-28-34-40-46-52-58-66(6)9-3)63-75-69(72)60-54-48-42-36-30-24-18-16-21-27-33-39-45-51-57-65(5)8-2/h64-67H,7-63H2,1-6H3/t64?,65?,66?,67-/m1/s1.
What are the key properties of [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate has a molecular weight of 1073.85 g/mol, XLogP of 23.41, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131774931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).