[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate

C66H128O6 — CID 131776841

IUPAC[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C66H128O6/c1-7-60(4)52-46-40-34-28-22-18-14-12-10-11-13-15-20-24-31-37-43-49-55-64(67)70-58-63(72-66(69)57-51-45-39-33-27-26-30-36-42-48-54-62(6)9-3)59-71-65(68)56-50-44-38-32-25-21-17-16-19-23-29-35-41-47-53-61(5)8-2/h60-63H,7-59H2,1-6H3/t60?,61?,62?,63-/m0/s1
InChIKeyNKZPWIUZSOAIAM-JOOLVRMQSA-N
MW1017.74 g/mol
LogP21.85
Rot. Bonds59

About [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate

[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131776841) has the molecular formula C66H128O6 and a molecular weight of 1017.74 g/mol. Its IUPAC name is [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
PubChem CID131776841
Molecular FormulaC66H128O6
Molecular Weight1017.74 g/mol
Exact Mass1016.97
IUPAC Name[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C66H128O6/c1-7-60(4)52-46-40-34-28-22-18-14-12-10-11-13-15-20-24-31-37-43-49-55-64(67)70-58-63(72-66(69)57-51-45-39-33-27-26-30-36-42-48-54-62(6)9-3)59-71-65(68)56-50-44-38-32-25-21-17-16-19-23-29-35-41-47-53-61(5)8-2/h60-63H,7-59H2,1-6H3/t60?,61?,62?,63-/m0/s1
InChIKeyNKZPWIUZSOAIAM-JOOLVRMQSA-N
XLogP21.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.74
LogP ≤ 521.85
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
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131774931
[(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 [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate (CID 131776841) is [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The InChIKey is NKZPWIUZSOAIAM-JOOLVRMQSA-N. The full InChI is InChI=1S/C66H128O6/c1-7-60(4)52-46-40-34-28-22-18-14-12-10-11-13-15-20-24-31-37-43-49-55-64(67)70-58-63(72-66(69)57-51-45-39-33-27-26-30-36-42-48-54-62(6)9-3)59-71-65(68)56-50-44-38-32-25-21-17-16-19-23-29-35-41-47-53-61(5)8-2/h60-63H,7-59H2,1-6H3/t60?,61?,62?,63-/m0/s1.
What are the key properties of [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate has a molecular weight of 1017.74 g/mol, XLogP of 21.85, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131776841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).