(9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid

C37H64O4 — CID 138201815

About (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid

(9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid (PubChem CID 138201815) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid
• PubChem CID: 138201815
• Molecular Formula: C37H64O4
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.48
• IUPAC Name: (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C37H64O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-30-34-37(40)41-35(32-28-25-26-29-33-36(38)39)31-27-23-21-12-10-8-6-4-2/h12-14,16-17,21,27,31,35H,3-11,15,18-20,22-26,28-30,32-34H2,1-2H3,(H,38,39)/b14-13-,17-16-,21-12-,31-27-
• InChIKey: LGWGHHIPJHNKOM-UGHVTAENSA-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 (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid (CID 138201815) is (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid?

The InChIKey is LGWGHHIPJHNKOM-UGHVTAENSA-N. The full InChI is InChI=1S/C37H64O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-30-34-37(40)41-35(32-28-25-26-29-33-36(38)39)31-27-23-21-12-10-8-6-4-2/h12-14,16-17,21,27,31,35H,3-11,15,18-20,22-26,28-30,32-34H2,1-2H3,(H,38,39)/b14-13-,17-16-,21-12-,31-27-.

What are the key properties of (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid?

(9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic 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 (9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid is sourced from PubChem (CID 138201815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).