[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate

C53H102O6 — CID 131770494

IUPAC[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C53H102O6/c1-6-7-8-9-26-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-21-17-13-11-15-19-23-28-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-20-16-12-10-14-18-22-27-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1
InChIKeyLUNDQWCFTWOBQR-VCZQVZGSSA-N
MW835.39 g/mol
LogP16.92
Rot. Bonds47

About [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate

[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate (PubChem CID 131770494) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
PubChem CID131770494
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C53H102O6/c1-6-7-8-9-26-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-21-17-13-11-15-19-23-28-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-20-16-12-10-14-18-22-27-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1
InChIKeyLUNDQWCFTWOBQR-VCZQVZGSSA-N
XLogP16.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.39
LogP ≤ 516.92
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate (CID 131770494) is [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate is CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?
The InChIKey is LUNDQWCFTWOBQR-VCZQVZGSSA-N. The full InChI is InChI=1S/C53H102O6/c1-6-7-8-9-26-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-21-17-13-11-15-19-23-28-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-20-16-12-10-14-18-22-27-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1.
What are the key properties of [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?
[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate has a molecular weight of 835.39 g/mol, XLogP of 16.92, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate is sourced from PubChem (CID 131770494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).