[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate

C58H112O6 — CID 131770491

IUPAC[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-15-16-20-23-28-33-38-43-48-56(59)62-51-55(64-58(61)50-45-40-35-30-25-27-32-37-42-47-54(4)5)52-63-57(60)49-44-39-34-29-24-21-18-17-19-22-26-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1
InChIKeyDIWKCCICCVLFNC-KZRJWCEASA-N
MW905.53 g/mol
LogP18.87
Rot. Bonds52

About [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate

[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate (PubChem CID 131770491) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate.

Molecular Properties

Compound Name[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate
PubChem CID131770491
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-15-16-20-23-28-33-38-43-48-56(59)62-51-55(64-58(61)50-45-40-35-30-25-27-32-37-42-47-54(4)5)52-63-57(60)49-44-39-34-29-24-21-18-17-19-22-26-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1
InChIKeyDIWKCCICCVLFNC-KZRJWCEASA-N
XLogP18.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 518.87
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'}

Analyze [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate?
The IUPAC name of [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate (CID 131770491) is [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate.
What is the SMILES notation for [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate?
The canonical SMILES for [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate?
The InChIKey is DIWKCCICCVLFNC-KZRJWCEASA-N. The full InChI is InChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-15-16-20-23-28-33-38-43-48-56(59)62-51-55(64-58(61)50-45-40-35-30-25-27-32-37-42-47-54(4)5)52-63-57(60)49-44-39-34-29-24-21-18-17-19-22-26-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1.
What are the key properties of [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate?
[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate has a molecular weight of 905.53 g/mol, XLogP of 18.87, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate is sourced from PubChem (CID 131770491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).