2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate

C43H70O6 — CID 138289945

About 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate (PubChem CID 138289945) has the molecular formula C43H70O6 and a molecular weight of 683.03 g/mol. Its IUPAC name is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate.

Molecular Properties

• Compound Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate
• PubChem CID: 138289945
• Molecular Formula: C43H70O6
• Molecular Weight: 683.03 g/mol
• Exact Mass: 682.52
• IUPAC Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C43H70O6/c1-4-7-10-13-16-19-20-21-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-17-14-11-8-5-2/h8-9,11-12,17-18,23-24,29,31-32,34,40H,4-7,10,13-16,19-22,25-28,30,33,35-39H2,1-3H3/b11-8-,12-9-,23-17-,24-18-,32-29-,34-31-
• InChIKey: WNXQNTDRQGWRNR-WSYUDTBZSA-N
• XLogP: 11.96
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.03
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate?

The IUPAC name of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate (CID 138289945) is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate.

What is the SMILES notation for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate?

The canonical SMILES for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate?

The InChIKey is WNXQNTDRQGWRNR-WSYUDTBZSA-N. The full InChI is InChI=1S/C43H70O6/c1-4-7-10-13-16-19-20-21-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-17-14-11-8-5-2/h8-9,11-12,17-18,23-24,29,31-32,34,40H,4-7,10,13-16,19-22,25-28,30,33,35-39H2,1-3H3/b11-8-,12-9-,23-17-,24-18-,32-29-,34-31-.

What are the key properties of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate?

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate has a molecular weight of 683.03 g/mol, XLogP of 11.96, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate is sourced from PubChem (CID 138289945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).