2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate

C72H20O6 — CID 59661748

IUPAC2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(CC)(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C72H20O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-69(73)76-66-72(8-4,67-77-70(74)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-78-71(75)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h8,66-68H2,1-4H3
InChIKeyIYBLUZKHZQQSLM-UHFFFAOYSA-N
MW980.95 g/mol
LogP1.17
Rot. Bonds7

About 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate

2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate (PubChem CID 59661748) has the molecular formula C72H20O6 and a molecular weight of 980.95 g/mol. Its IUPAC name is 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate.

Molecular Properties

Compound Name2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate
PubChem CID59661748
Molecular FormulaC72H20O6
Molecular Weight980.95 g/mol
Exact Mass980.13
IUPAC Name2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(CC)(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C72H20O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-69(73)76-66-72(8-4,67-77-70(74)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-78-71(75)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h8,66-68H2,1-4H3
InChIKeyIYBLUZKHZQQSLM-UHFFFAOYSA-N
XLogP1.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500980.95
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate?
The IUPAC name of 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate (CID 59661748) is 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate.
What is the SMILES notation for 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate?
The canonical SMILES for 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(CC)(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.
What is the InChIKey of 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate?
The InChIKey is IYBLUZKHZQQSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H20O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-69(73)76-66-72(8-4,67-77-70(74)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-78-71(75)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h8,66-68H2,1-4H3.
What are the key properties of 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate?
2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate has a molecular weight of 980.95 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate is sourced from PubChem (CID 59661748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).