2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C65H103NO8 — CID 164500340

About 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164500340) has the molecular formula C65H103NO8 and a molecular weight of 1026.54 g/mol. Its IUPAC name is 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164500340
• Molecular Formula: C65H103NO8
• Molecular Weight: 1026.54 g/mol
• Exact Mass: 1025.77
• IUPAC Name: 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C65H103NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-63(68)74-61(60-73-65(64(69)70)71-58-57-66(3,4)5)59-72-62(67)55-53-51-49-47-45-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,44,46,61,65H,6-7,9,11-13,18-19,22,25,28,31,34,37,40,43,45,47-60H2,1-5H3/b10-8-,16-14-,17-15-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,46-44-
• InChIKey: ZGBVHYOFLRZGTM-NASBMXEVSA-N
• XLogP: 15.50
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.54
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164500340) is 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZGBVHYOFLRZGTM-NASBMXEVSA-N. The full InChI is InChI=1S/C65H103NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-63(68)74-61(60-73-65(64(69)70)71-58-57-66(3,4)5)59-72-62(67)55-53-51-49-47-45-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,44,46,61,65H,6-7,9,11-13,18-19,22,25,28,31,34,37,40,43,45,47-60H2,1-5H3/b10-8-,16-14-,17-15-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,46-44-.

What are the key properties of 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1026.54 g/mol, XLogP of 15.50, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164500340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).