[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate

C45H86O6 — CID 131770492

IUPAC[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H86O6/c1-5-7-9-11-12-13-18-23-26-30-34-38-45(48)51-42(39-49-43(46)36-32-27-10-8-6-2)40-50-44(47)37-33-29-25-22-20-17-15-14-16-19-21-24-28-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m1/s1
InChIKeyZCPUATPXNLCCKH-HUESYALOSA-N
MW723.18 g/mol
LogP13.94
Rot. Bonds40

About [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate

[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate (PubChem CID 131770492) has the molecular formula C45H86O6 and a molecular weight of 723.18 g/mol. Its IUPAC name is [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate
PubChem CID131770492
Molecular FormulaC45H86O6
Molecular Weight723.18 g/mol
Exact Mass722.64
IUPAC Name[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H86O6/c1-5-7-9-11-12-13-18-23-26-30-34-38-45(48)51-42(39-49-43(46)36-32-27-10-8-6-2)40-50-44(47)37-33-29-25-22-20-17-15-14-16-19-21-24-28-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m1/s1
InChIKeyZCPUATPXNLCCKH-HUESYALOSA-N
XLogP13.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 513.94
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-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate (CID 131770492) is [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate?
The InChIKey is ZCPUATPXNLCCKH-HUESYALOSA-N. The full InChI is InChI=1S/C45H86O6/c1-5-7-9-11-12-13-18-23-26-30-34-38-45(48)51-42(39-49-43(46)36-32-27-10-8-6-2)40-50-44(47)37-33-29-25-22-20-17-15-14-16-19-21-24-28-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m1/s1.
What are the key properties of [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate?
[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate has a molecular weight of 723.18 g/mol, XLogP of 13.94, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate is sourced from PubChem (CID 131770492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).