[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate

C59H114O6 — CID 131774277

IUPAC[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C59H114O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-34-39-44-49-57(60)63-52-56(53-64-58(61)50-45-40-35-31-26-28-33-38-43-48-55(4)5)65-59(62)51-46-41-36-30-25-22-19-18-20-23-27-32-37-42-47-54(2)3/h54-56H,6-53H2,1-5H3/t56-/m0/s1
InChIKeyXWBARUFVYPPZTR-UWGNJQTFSA-N
MW919.55 g/mol
LogP19.26
Rot. Bonds53

About [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate

[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate (PubChem CID 131774277) has the molecular formula C59H114O6 and a molecular weight of 919.55 g/mol. Its IUPAC name is [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate.

Molecular Properties

Compound Name[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
PubChem CID131774277
Molecular FormulaC59H114O6
Molecular Weight919.55 g/mol
Exact Mass918.86
IUPAC Name[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C59H114O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-34-39-44-49-57(60)63-52-56(53-64-58(61)50-45-40-35-31-26-28-33-38-43-48-55(4)5)65-59(62)51-46-41-36-30-25-22-19-18-20-23-27-32-37-42-47-54(2)3/h54-56H,6-53H2,1-5H3/t56-/m0/s1
InChIKeyXWBARUFVYPPZTR-UWGNJQTFSA-N
XLogP19.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.55
LogP ≤ 519.26
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
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
CID 131776489

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate?
The IUPAC name of [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate (CID 131774277) is [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate.
What is the SMILES notation for [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate?
The canonical SMILES for [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate?
The InChIKey is XWBARUFVYPPZTR-UWGNJQTFSA-N. The full InChI is InChI=1S/C59H114O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-34-39-44-49-57(60)63-52-56(53-64-58(61)50-45-40-35-31-26-28-33-38-43-48-55(4)5)65-59(62)51-46-41-36-30-25-22-19-18-20-23-27-32-37-42-47-54(2)3/h54-56H,6-53H2,1-5H3/t56-/m0/s1.
What are the key properties of [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate?
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate has a molecular weight of 919.55 g/mol, XLogP of 19.26, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate is sourced from PubChem (CID 131774277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).