(9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid

C39H68O4 — CID 138186889

About (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid

(9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid (PubChem CID 138186889) has the molecular formula C39H68O4 and a molecular weight of 600.97 g/mol. Its IUPAC name is (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid
• PubChem CID: 138186889
• Molecular Formula: C39H68O4
• Molecular Weight: 600.97 g/mol
• Exact Mass: 600.51
• IUPAC Name: (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid
• SMILES: CCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C39H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-36-39(42)43-37(33-29-25-23-10-8-6-4-2)34-30-27-28-31-35-38(40)41/h10-12,14-15,23,29,33,37H,3-9,13,16-22,24-28,30-32,34-36H2,1-2H3,(H,40,41)/b12-11-,15-14-,23-10-,33-29-
• InChIKey: JMSVMLKPKFVEDT-KPGVPWLGSA-N
• XLogP: 12.39
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	12.39
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 (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid (CID 138186889) is (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid is CCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid?

The InChIKey is JMSVMLKPKFVEDT-KPGVPWLGSA-N. The full InChI is InChI=1S/C39H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-36-39(42)43-37(33-29-25-23-10-8-6-4-2)34-30-27-28-31-35-38(40)41/h10-12,14-15,23,29,33,37H,3-9,13,16-22,24-28,30-32,34-36H2,1-2H3,(H,40,41)/b12-11-,15-14-,23-10-,33-29-.

What are the key properties of (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid?

(9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid has a molecular weight of 600.97 g/mol, XLogP of 12.39, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid is sourced from PubChem (CID 138186889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).