[(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate

C66H128O6 — CID 131777593

IUPAC[(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C66H128O6/c1-7-61(5)53-47-41-35-29-23-17-13-11-9-10-12-14-19-25-31-37-43-49-55-64(67)70-58-63(72-66(69)57-51-45-39-33-27-21-22-28-34-40-46-52-60(3)4)59-71-65(68)56-50-44-38-32-26-20-16-15-18-24-30-36-42-48-54-62(6)8-2/h60-63H,7-59H2,1-6H3/t61?,62?,63-/m0/s1
InChIKeyVRVVXWKOATXCRI-CALHXSAQSA-N
MW1017.74 g/mol
LogP21.85
Rot. Bonds59

About [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate

[(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131777593) has the molecular formula C66H128O6 and a molecular weight of 1017.74 g/mol. Its IUPAC name is [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
PubChem CID131777593
Molecular FormulaC66H128O6
Molecular Weight1017.74 g/mol
Exact Mass1016.97
IUPAC Name[(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C66H128O6/c1-7-61(5)53-47-41-35-29-23-17-13-11-9-10-12-14-19-25-31-37-43-49-55-64(67)70-58-63(72-66(69)57-51-45-39-33-27-21-22-28-34-40-46-52-60(3)4)59-71-65(68)56-50-44-38-32-26-20-16-15-18-24-30-36-42-48-54-62(6)8-2/h60-63H,7-59H2,1-6H3/t61?,62?,63-/m0/s1
InChIKeyVRVVXWKOATXCRI-CALHXSAQSA-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

[(2S)-3-(14-methylhexadecanoyloxy)-2-(15-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816813
[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate
CID 131805739
[(2R)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131807265
[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131807476
[(2S)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylicosanoate
CID 131817234
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131813838
[(2R)-1-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807078
[(2R)-3-(14-methylhexadecanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
CID 131815297
[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131806584
[(2R)-3-(20-methylhenicosanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 22-methyltricosanoate
CID 131775852
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811547
[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813977

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate (CID 131777593) is [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
The InChIKey is VRVVXWKOATXCRI-CALHXSAQSA-N. The full InChI is InChI=1S/C66H128O6/c1-7-61(5)53-47-41-35-29-23-17-13-11-9-10-12-14-19-25-31-37-43-49-55-64(67)70-58-63(72-66(69)57-51-45-39-33-27-21-22-28-34-40-46-52-60(3)4)59-71-65(68)56-50-44-38-32-26-20-16-15-18-24-30-36-42-48-54-62(6)8-2/h60-63H,7-59H2,1-6H3/t61?,62?,63-/m0/s1.
What are the key properties of [(2S)-2-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate?
[(2S)-2-(15-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-(15-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131777593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).