2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate

C63H116O12 — CID 6451270

IUPAC2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)OC(C)=O)OC(=O)CCCCCCCCCCC(CCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C63H116O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h57-60H,7-53H2,1-6H3
InChIKeyFNOXLRARSOMOQK-UHFFFAOYSA-N
MW1065.61 g/mol
LogP17.39
Rot. Bonds56

About 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate

2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate (PubChem CID 6451270) has the molecular formula C63H116O12 and a molecular weight of 1065.61 g/mol. Its IUPAC name is 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate.

Molecular Properties

Compound Name2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate
PubChem CID6451270
Molecular FormulaC63H116O12
Molecular Weight1065.61 g/mol
Exact Mass1064.85
IUPAC Name2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)OC(C)=O)OC(=O)CCCCCCCCCCC(CCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C63H116O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h57-60H,7-53H2,1-6H3
InChIKeyFNOXLRARSOMOQK-UHFFFAOYSA-N
XLogP17.39
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.61
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate?
The IUPAC name of 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate (CID 6451270) is 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate.
What is the SMILES notation for 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate?
The canonical SMILES for 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate is CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)OC(C)=O)OC(=O)CCCCCCCCCCC(CCCCCC)OC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate?
The InChIKey is FNOXLRARSOMOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H116O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h57-60H,7-53H2,1-6H3.
What are the key properties of 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate?
2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate has a molecular weight of 1065.61 g/mol, XLogP of 17.39, 56 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate is sourced from PubChem (CID 6451270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).