[(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate

C53H102O6 — CID 131816271

IUPAC[(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-18-19-20-21-25-29-32-36-40-44-51(54)57-47-50(59-53(56)46-42-38-34-28-16-14-12-10-8-6-2)48-58-52(55)45-41-37-33-30-26-23-22-24-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m1/s1
InChIKeyLJAUBYXVDQUQJJ-VCZQVZGSSA-N
MW835.39 g/mol
LogP17.06
Rot. Bonds48

About [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate

[(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate (PubChem CID 131816271) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
PubChem CID131816271
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name[(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-18-19-20-21-25-29-32-36-40-44-51(54)57-47-50(59-53(56)46-42-38-34-28-16-14-12-10-8-6-2)48-58-52(55)45-41-37-33-30-26-23-22-24-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m1/s1
InChIKeyLJAUBYXVDQUQJJ-VCZQVZGSSA-N
XLogP17.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.39
LogP ≤ 517.06
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 [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate?
The IUPAC name of [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate (CID 131816271) is [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate.
What is the SMILES notation for [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate?
The canonical SMILES for [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate?
The InChIKey is LJAUBYXVDQUQJJ-VCZQVZGSSA-N. The full InChI is InChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-18-19-20-21-25-29-32-36-40-44-51(54)57-47-50(59-53(56)46-42-38-34-28-16-14-12-10-8-6-2)48-58-52(55)45-41-37-33-30-26-23-22-24-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m1/s1.
What are the key properties of [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate?
[(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate has a molecular weight of 835.39 g/mol, XLogP of 17.06, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate is sourced from PubChem (CID 131816271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).