2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid

C33H55NO5 — CID 164508017

About 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid

2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid (PubChem CID 164508017) has the molecular formula C33H55NO5 and a molecular weight of 545.81 g/mol. Its IUPAC name is 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid
• PubChem CID: 164508017
• Molecular Formula: C33H55NO5
• Molecular Weight: 545.81 g/mol
• Exact Mass: 545.41
• IUPAC Name: 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C33H55NO5/c1-3-5-7-9-11-13-14-15-16-18-21-25-30(26-22-20-23-27-31(35)34-29-32(36)37)39-33(38)28-24-19-17-12-10-8-6-4-2/h5,7,11,13,15-16,21,25,30H,3-4,6,8-10,12,14,17-20,22-24,26-29H2,1-2H3,(H,34,35)(H,36,37)/b7-5-,13-11-,16-15-,25-21-
• InChIKey: ZVBVFJOWSVQNOU-OTBHYKKQSA-N
• XLogP: 8.39
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.81
LogP ≤ 5	8.39
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-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid?

The IUPAC name of 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid (CID 164508017) is 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid?

The canonical SMILES for 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCC.

What is the InChIKey of 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid?

The InChIKey is ZVBVFJOWSVQNOU-OTBHYKKQSA-N. The full InChI is InChI=1S/C33H55NO5/c1-3-5-7-9-11-13-14-15-16-18-21-25-30(26-22-20-23-27-31(35)34-29-32(36)37)39-33(38)28-24-19-17-12-10-8-6-4-2/h5,7,11,13,15-16,21,25,30H,3-4,6,8-10,12,14,17-20,22-24,26-29H2,1-2H3,(H,34,35)(H,36,37)/b7-5-,13-11-,16-15-,25-21-.

What are the key properties of 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid?

2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid has a molecular weight of 545.81 g/mol, XLogP of 8.39, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8Z,11Z,14Z,17Z)-7-undecanoyloxyicosa-8,11,14,17-tetraenoyl]amino]acetic acid is sourced from PubChem (CID 164508017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).