4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C45H77NO7 — CID 134717703

About 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134717703) has the molecular formula C45H77NO7 and a molecular weight of 744.11 g/mol. Its IUPAC name is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134717703
• Molecular Formula: C45H77NO7
• Molecular Weight: 744.11 g/mol
• Exact Mass: 743.57
• IUPAC Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCC/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC
• InChI: InChI=1S/C45H77NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-28-25-17-15-13-11-9-7-2/h13,15,17-23,25,41-42H,6-12,14,16,24,26-40H2,1-5H3/b15-13+,19-18+,21-20+,23-22+,25-17+
• InChIKey: ADBPNPSFSXBQLE-CMJLOPEESA-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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134717703) is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCC/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC.

What is the InChIKey of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is ADBPNPSFSXBQLE-CMJLOPEESA-N. The full InChI is InChI=1S/C45H77NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-28-25-17-15-13-11-9-7-2/h13,15,17-23,25,41-42H,6-12,14,16,24,26-40H2,1-5H3/b15-13+,19-18+,21-20+,23-22+,25-17+.

What are the key properties of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]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-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134717703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).