[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate

C58H112O6 — CID 131809010

IUPAC[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-7-54(6)46-40-34-28-21-16-14-12-10-8-9-11-13-15-17-23-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-25-24-27-33-39-45-53(4)5)50-62-56(59)47-41-35-29-22-19-18-20-26-32-38-44-52(2)3/h52-55H,7-51H2,1-6H3/t54?,55-/m1/s1
InChIKeyMIIIJAQZIHPZFQ-YAYDSLFLSA-N
MW905.53 g/mol
LogP18.73
Rot. Bonds51

About [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 131809010) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate
PubChem CID131809010
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-7-54(6)46-40-34-28-21-16-14-12-10-8-9-11-13-15-17-23-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-25-24-27-33-39-45-53(4)5)50-62-56(59)47-41-35-29-22-19-18-20-26-32-38-44-52(2)3/h52-55H,7-51H2,1-6H3/t54?,55-/m1/s1
InChIKeyMIIIJAQZIHPZFQ-YAYDSLFLSA-N
XLogP18.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 518.73
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 [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 131809010) is [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The InChIKey is MIIIJAQZIHPZFQ-YAYDSLFLSA-N. The full InChI is InChI=1S/C58H112O6/c1-7-54(6)46-40-34-28-21-16-14-12-10-8-9-11-13-15-17-23-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-25-24-27-33-39-45-53(4)5)50-62-56(59)47-41-35-29-22-19-18-20-26-32-38-44-52(2)3/h52-55H,7-51H2,1-6H3/t54?,55-/m1/s1.
What are the key properties of [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 905.53 g/mol, XLogP of 18.73, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131809010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).