2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate

C41H62O6 — CID 138121023

About 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate (PubChem CID 138121023) has the molecular formula C41H62O6 and a molecular weight of 650.94 g/mol. Its IUPAC name is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate
• PubChem CID: 138121023
• Molecular Formula: C41H62O6
• Molecular Weight: 650.94 g/mol
• Exact Mass: 650.45
• IUPAC Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C41H62O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h8-9,11-13,16-22,27,29-30,32,38H,4-7,10,14-15,23-26,28,31,33-37H2,1-3H3/b11-8-,12-9-,16-13-,20-19-,21-17-,22-18-,30-27-,32-29-
• InChIKey: AQHGNRUEPYQWHX-ZZXWJXDZSA-N
• XLogP: 10.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.94
LogP ≤ 5	10.74
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'}, {'alert_name': 'polyene', '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 (7Z,9Z)-tetradeca-7,9-dienoate?

The IUPAC name of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate (CID 138121023) is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate.

What is the SMILES notation for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate?

The canonical SMILES for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)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 (7Z,9Z)-tetradeca-7,9-dienoate?

The InChIKey is AQHGNRUEPYQWHX-ZZXWJXDZSA-N. The full InChI is InChI=1S/C41H62O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h8-9,11-13,16-22,27,29-30,32,38H,4-7,10,14-15,23-26,28,31,33-37H2,1-3H3/b11-8-,12-9-,16-13-,20-19-,21-17-,22-18-,30-27-,32-29-.

What are the key properties of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate?

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate has a molecular weight of 650.94 g/mol, XLogP of 10.74, 29 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 (7Z,9Z)-tetradeca-7,9-dienoate is sourced from PubChem (CID 138121023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).