2,3-di(octadecanoyloxy)propyl octadecanoate

C57H110O6 — CID 11146

IUPAC2,3-di(octadecanoyloxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKeyDCXXMTOCNZCJGO-UHFFFAOYSA-N
MW891.50 g/mol
LogP18.77
Rot. Bonds53

About 2,3-di(octadecanoyloxy)propyl octadecanoate

2,3-di(octadecanoyloxy)propyl octadecanoate (PubChem CID 11146) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl octadecanoate.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl octadecanoate
PubChem CID11146
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name2,3-di(octadecanoyloxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKeyDCXXMTOCNZCJGO-UHFFFAOYSA-N
XLogP18.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 518.77
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 2,3-di(octadecanoyloxy)propyl octadecanoate?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl octadecanoate (CID 11146) is 2,3-di(octadecanoyloxy)propyl octadecanoate.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl octadecanoate?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl octadecanoate?
The InChIKey is DCXXMTOCNZCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3.
What are the key properties of 2,3-di(octadecanoyloxy)propyl octadecanoate?
2,3-di(octadecanoyloxy)propyl octadecanoate has a molecular weight of 891.50 g/mol, XLogP of 18.77, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl octadecanoate is sourced from PubChem (CID 11146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).