[(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate

C54H104O6 — CID 131811332

IUPAC[(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-35-39-43-47-54(57)60-51(49-59-53(56)46-42-38-34-31-30-32-36-40-44-50(3)4)48-58-52(55)45-41-37-33-28-26-18-16-14-12-10-8-6-2/h50-51H,5-49H2,1-4H3/t51-/m0/s1
InChIKeyUGJBNTQFKXUSKA-XHIZWQFQSA-N
MW849.42 g/mol
LogP17.45
Rot. Bonds49

About [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate

[(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate (PubChem CID 131811332) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate
PubChem CID131811332
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Name[(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-35-39-43-47-54(57)60-51(49-59-53(56)46-42-38-34-31-30-32-36-40-44-50(3)4)48-58-52(55)45-41-37-33-28-26-18-16-14-12-10-8-6-2/h50-51H,5-49H2,1-4H3/t51-/m0/s1
InChIKeyUGJBNTQFKXUSKA-XHIZWQFQSA-N
XLogP17.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 517.45
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)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate (CID 131811332) is [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate?
The InChIKey is UGJBNTQFKXUSKA-XHIZWQFQSA-N. The full InChI is InChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-35-39-43-47-54(57)60-51(49-59-53(56)46-42-38-34-31-30-32-36-40-44-50(3)4)48-58-52(55)45-41-37-33-28-26-18-16-14-12-10-8-6-2/h50-51H,5-49H2,1-4H3/t51-/m0/s1.
What are the key properties of [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate?
[(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate has a molecular weight of 849.42 g/mol, XLogP of 17.45, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(12-methyltridecanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 131811332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).