(Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid

C36H62O4 — CID 134748199

About (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid

(Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid (PubChem CID 134748199) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid.

Molecular Properties

• Compound Name: (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid
• PubChem CID: 134748199
• Molecular Formula: C36H62O4
• Molecular Weight: 558.89 g/mol
• Exact Mass: 558.46
• IUPAC Name: (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C36H62O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-29-33-36(39)40-34(31-27-24-25-28-32-35(37)38)30-26-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,26,30,34H,3-4,6,8-10,12,14,17-25,27-29,31-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,16-15-,30-26-
• InChIKey: LVSDTHYODIMZIS-ZDMOZKBQSA-N
• XLogP: 11.22
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	11.22
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 (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid?

The IUPAC name of (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid (CID 134748199) is (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid.

What is the SMILES notation for (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid?

The canonical SMILES for (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCC)CCCCCCC(=O)O.

What is the InChIKey of (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid?

The InChIKey is LVSDTHYODIMZIS-ZDMOZKBQSA-N. The full InChI is InChI=1S/C36H62O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-29-33-36(39)40-34(31-27-24-25-28-32-35(37)38)30-26-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,26,30,34H,3-4,6,8-10,12,14,17-25,27-29,31-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,16-15-,30-26-.

What are the key properties of (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid?

(Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid has a molecular weight of 558.89 g/mol, XLogP of 11.22, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadec-9-enoic acid is sourced from PubChem (CID 134748199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).