(11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid

C39H68O4 — CID 138132427

About (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid

(11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid (PubChem CID 138132427) has the molecular formula C39H68O4 and a molecular weight of 600.97 g/mol. Its IUPAC name is (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid.

Molecular Properties

• Compound Name: (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
• PubChem CID: 138132427
• Molecular Formula: C39H68O4
• Molecular Weight: 600.97 g/mol
• Exact Mass: 600.51
• IUPAC Name: (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\C(CCCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C39H68O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-28-32-36-39(42)43-37(33-29-25-21-12-10-8-6-4-2)34-30-26-23-24-27-31-35-38(40)41/h12-14,16-17,21,29,33,37H,3-11,15,18-20,22-28,30-32,34-36H2,1-2H3,(H,40,41)/b14-13-,17-16-,21-12-,33-29-
• InChIKey: BZSGFUOATAQBAK-XRFPCXSPSA-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 (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?

The IUPAC name of (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid (CID 138132427) is (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid.

What is the SMILES notation for (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?

The canonical SMILES for (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid is CCCCC/C=C\C/C=C\C(CCCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?

The InChIKey is BZSGFUOATAQBAK-XRFPCXSPSA-N. The full InChI is InChI=1S/C39H68O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-28-32-36-39(42)43-37(33-29-25-21-12-10-8-6-4-2)34-30-26-23-24-27-31-35-38(40)41/h12-14,16-17,21,29,33,37H,3-11,15,18-20,22-28,30-32,34-36H2,1-2H3,(H,40,41)/b14-13-,17-16-,21-12-,33-29-.

What are the key properties of (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?

(11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-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 (11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid is sourced from PubChem (CID 138132427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).