9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid

C40H70O4 — CID 138188728

About 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid

9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid (PubChem CID 138188728) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid.

Molecular Properties

• Compound Name: 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid
• PubChem CID: 138188728
• Molecular Formula: C40H70O4
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.53
• IUPAC Name: 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C40H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33-37-40(43)44-38(35-31-27-25-28-32-36-39(41)42)34-30-26-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,38H,3-4,6,8-10,12,14,17,20-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,19-18-
• InChIKey: JSIWQZWKRSLYKJ-OFAZCYPNSA-N
• XLogP: 12.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.00
LogP ≤ 5	12.78
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 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid?

The IUPAC name of 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid (CID 138188728) is 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid.

What is the SMILES notation for 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid?

The canonical SMILES for 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid?

The InChIKey is JSIWQZWKRSLYKJ-OFAZCYPNSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33-37-40(43)44-38(35-31-27-25-28-32-36-39(41)42)34-30-26-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,38H,3-4,6,8-10,12,14,17,20-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,19-18-.

What are the key properties of 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid?

9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid has a molecular weight of 615.00 g/mol, XLogP of 12.78, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid is sourced from PubChem (CID 138188728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).