2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid

C48H81NO5 — CID 164508341

About 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid

2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid (PubChem CID 164508341) has the molecular formula C48H81NO5 and a molecular weight of 752.18 g/mol. Its IUPAC name is 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid
• PubChem CID: 164508341
• Molecular Formula: C48H81NO5
• Molecular Weight: 752.18 g/mol
• Exact Mass: 751.61
• IUPAC Name: 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)NCC(=O)O
• InChI: InChI=1S/C48H81NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-35-39-43-48(53)54-45(40-36-32-29-27-25-14-12-10-8-6-4-2)41-37-33-31-34-38-42-46(50)49-44-47(51)52/h5,7,11,13,16-17,19-20,22-23,27,29,45H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-44H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-
• InChIKey: ZVRTWKYOXXOOIS-ACOVZCEQSA-N
• XLogP: 13.79
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.18
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid?

The IUPAC name of 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid (CID 164508341) is 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid?

The canonical SMILES for 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid?

The InChIKey is ZVRTWKYOXXOOIS-ACOVZCEQSA-N. The full InChI is InChI=1S/C48H81NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-35-39-43-48(53)54-45(40-36-32-29-27-25-14-12-10-8-6-4-2)41-37-33-31-34-38-42-46(50)49-44-47(51)52/h5,7,11,13,16-17,19-20,22-23,27,29,45H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-44H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-.

What are the key properties of 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid?

2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid has a molecular weight of 752.18 g/mol, XLogP of 13.79, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid is sourced from PubChem (CID 164508341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).