7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid

C31H52O4 — CID 138229567

About 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid

7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid (PubChem CID 138229567) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid.

Molecular Properties

• Compound Name: 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid
• PubChem CID: 138229567
• Molecular Formula: C31H52O4
• Molecular Weight: 488.75 g/mol
• Exact Mass: 488.39
• IUPAC Name: 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCC)CCCCCC(=O)O
• InChI: InChI=1S/C31H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-31(34)35-29(25-6-4-2)26-22-21-23-27-30(32)33/h5,7,9-10,12-13,15-16,29H,3-4,6,8,11,14,17-28H2,1-2H3,(H,32,33)/b7-5-,10-9-,13-12-,16-15-
• InChIKey: OPEYHLDTPLGKHE-KUXGPOOQSA-N
• XLogP: 9.27
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.75
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid?

The IUPAC name of 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid (CID 138229567) is 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid.

What is the SMILES notation for 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid?

The canonical SMILES for 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCC)CCCCCC(=O)O.

What is the InChIKey of 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid?

The InChIKey is OPEYHLDTPLGKHE-KUXGPOOQSA-N. The full InChI is InChI=1S/C31H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-31(34)35-29(25-6-4-2)26-22-21-23-27-30(32)33/h5,7,9-10,12-13,15-16,29H,3-4,6,8,11,14,17-28H2,1-2H3,(H,32,33)/b7-5-,10-9-,13-12-,16-15-.

What are the key properties of 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid?

7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid has a molecular weight of 488.75 g/mol, XLogP of 9.27, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid is sourced from PubChem (CID 138229567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).