2,3-di(icosanoyloxy)propyl icosanoate

C63H122O6 — CID 522017

IUPAC2,3-di(icosanoyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3
InChIKeyKCVWRCXEUJUXIG-UHFFFAOYSA-N
MW975.66 g/mol
LogP21.11
Rot. Bonds59

About 2,3-di(icosanoyloxy)propyl icosanoate

2,3-di(icosanoyloxy)propyl icosanoate (PubChem CID 522017) has the molecular formula C63H122O6 and a molecular weight of 975.66 g/mol. Its IUPAC name is 2,3-di(icosanoyloxy)propyl icosanoate.

Molecular Properties

Compound Name2,3-di(icosanoyloxy)propyl icosanoate
PubChem CID522017
Molecular FormulaC63H122O6
Molecular Weight975.66 g/mol
Exact Mass974.92
IUPAC Name2,3-di(icosanoyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3
InChIKeyKCVWRCXEUJUXIG-UHFFFAOYSA-N
XLogP21.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.66
LogP ≤ 521.11
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(icosanoyloxy)propyl icosanoate?
The IUPAC name of 2,3-di(icosanoyloxy)propyl icosanoate (CID 522017) is 2,3-di(icosanoyloxy)propyl icosanoate.
What is the SMILES notation for 2,3-di(icosanoyloxy)propyl icosanoate?
The canonical SMILES for 2,3-di(icosanoyloxy)propyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(icosanoyloxy)propyl icosanoate?
The InChIKey is KCVWRCXEUJUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3.
What are the key properties of 2,3-di(icosanoyloxy)propyl icosanoate?
2,3-di(icosanoyloxy)propyl icosanoate has a molecular weight of 975.66 g/mol, XLogP of 21.11, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(icosanoyloxy)propyl icosanoate is sourced from PubChem (CID 522017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).