3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid

C37H64O4 — CID 134750931

About 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid

3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid (PubChem CID 134750931) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid
• PubChem CID: 134750931
• Molecular Formula: C37H64O4
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.48
• IUPAC Name: 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O
• InChI: InChI=1S/C37H64O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(40)41-35(34-36(38)39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,35H,3-10,12,14-16,19,22-24,26,28-34H2,1-2H3,(H,38,39)/b13-11-,18-17-,21-20-,27-25-
• InChIKey: MVASNCWIRHABBW-BGKPXYFZSA-N
• XLogP: 11.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	11.61
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 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid?

The IUPAC name of 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid (CID 134750931) is 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid.

What is the SMILES notation for 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid?

The canonical SMILES for 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O.

What is the InChIKey of 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid?

The InChIKey is MVASNCWIRHABBW-BGKPXYFZSA-N. The full InChI is InChI=1S/C37H64O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(40)41-35(34-36(38)39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,35H,3-10,12,14-16,19,22-24,26,28-34H2,1-2H3,(H,38,39)/b13-11-,18-17-,21-20-,27-25-.

What are the key properties of 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid?

3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid has a molecular weight of 572.92 g/mol, XLogP of 11.61, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134750931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).