4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C39H67NO7 — CID 134783646

About 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134783646) has the molecular formula C39H67NO7 and a molecular weight of 661.97 g/mol. Its IUPAC name is 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134783646
• Molecular Formula: C39H67NO7
• Molecular Weight: 661.97 g/mol
• Exact Mass: 661.49
• IUPAC Name: 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C39H67NO7/c1-6-8-10-12-14-16-17-18-19-20-22-23-25-27-29-37(41)46-34-35(33-45-32-31-36(39(43)44)40(3,4)5)47-38(42)30-28-26-24-21-15-13-11-9-7-2/h8-11,14-16,21,35-36H,6-7,12-13,17-20,22-34H2,1-5H3/b10-8+,11-9+,16-14+,21-15+
• InChIKey: ZDALZLRCGWFLJB-YDECQTAESA-N
• XLogP: 7.57
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.97
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134783646) is 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is ZDALZLRCGWFLJB-YDECQTAESA-N. The full InChI is InChI=1S/C39H67NO7/c1-6-8-10-12-14-16-17-18-19-20-22-23-25-27-29-37(41)46-34-35(33-45-32-31-36(39(43)44)40(3,4)5)47-38(42)30-28-26-24-21-15-13-11-9-7-2/h8-11,14-16,21,35-36H,6-7,12-13,17-20,22-34H2,1-5H3/b10-8+,11-9+,16-14+,21-15+.

What are the key properties of 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 661.97 g/mol, XLogP of 7.57, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134783646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).