[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate

C54H104O6 — CID 131811329

IUPAC[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C54H104O6/c1-48(2)40-34-28-22-16-13-11-9-7-8-10-12-14-18-27-33-39-45-54(57)60-51(47-59-53(56)44-38-32-26-21-20-24-30-36-42-50(5)6)46-58-52(55)43-37-31-25-19-15-17-23-29-35-41-49(3)4/h48-51H,7-47H2,1-6H3/t51-/m0/s1
InChIKeyLBMXHMYEPVQCRQ-XHIZWQFQSA-N
MW849.42 g/mol
LogP17.17
Rot. Bonds47

About [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate

[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate (PubChem CID 131811329) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
PubChem CID131811329
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Name[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C54H104O6/c1-48(2)40-34-28-22-16-13-11-9-7-8-10-12-14-18-27-33-39-45-54(57)60-51(47-59-53(56)44-38-32-26-21-20-24-30-36-42-50(5)6)46-58-52(55)43-37-31-25-19-15-17-23-29-35-41-49(3)4/h48-51H,7-47H2,1-6H3/t51-/m0/s1
InChIKeyLBMXHMYEPVQCRQ-XHIZWQFQSA-N
XLogP17.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 517.17
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)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
CID 131807965
[(2S)-2-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775617
[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816171
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 20-methylhenicosanoate
CID 131811846
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
CID 131812046
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131812252
[(2R)-2-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131808388
[(2S)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776036
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815649
[(2R)-1-(15-methylhexadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815685
[(2S)-3-(15-methylhexadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771274
[(2S)-1-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807013

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate (CID 131811329) is [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
The InChIKey is LBMXHMYEPVQCRQ-XHIZWQFQSA-N. The full InChI is InChI=1S/C54H104O6/c1-48(2)40-34-28-22-16-13-11-9-7-8-10-12-14-18-27-33-39-45-54(57)60-51(47-59-53(56)44-38-32-26-21-20-24-30-36-42-50(5)6)46-58-52(55)43-37-31-25-19-15-17-23-29-35-41-49(3)4/h48-51H,7-47H2,1-6H3/t51-/m0/s1.
What are the key properties of [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate?
[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate has a molecular weight of 849.42 g/mol, XLogP of 17.17, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131811329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).