4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C45H77NO7 — CID 134755496

About 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134755496) has the molecular formula C45H77NO7 and a molecular weight of 744.11 g/mol. Its IUPAC name is 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134755496
• Molecular Formula: C45H77NO7
• Molecular Weight: 744.11 g/mol
• Exact Mass: 743.57
• IUPAC Name: 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C45H77NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-27-15-13-11-9-7-2/h8-11,14-16,18-19,27,41-42H,6-7,12-13,17,20-26,28-40H2,1-5H3/b10-8+,11-9+,16-14+,19-18+,27-15+
• InChIKey: OKUXCJGFJZHSOJ-JVBQHJFCSA-N
• XLogP: 9.69
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.11
LogP ≤ 5	9.69
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-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134755496) is 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=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-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is OKUXCJGFJZHSOJ-JVBQHJFCSA-N. The full InChI is InChI=1S/C45H77NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-27-15-13-11-9-7-2/h8-11,14-16,18-19,27,41-42H,6-7,12-13,17,20-26,28-40H2,1-5H3/b10-8+,11-9+,16-14+,19-18+,27-15+.

What are the key properties of 4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(6E,9E)-dodeca-6,9-dienoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 744.11 g/mol, XLogP of 9.69, 36 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-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134755496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).