(15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid

C43H78O4 — CID 138282596

About (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid

(15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid (PubChem CID 138282596) has the molecular formula C43H78O4 and a molecular weight of 659.09 g/mol. Its IUPAC name is (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid.

Molecular Properties

• Compound Name: (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid
• PubChem CID: 138282596
• Molecular Formula: C43H78O4
• Molecular Weight: 659.09 g/mol
• Exact Mass: 658.59
• IUPAC Name: (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C43H78O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-41(38-34-30-28-31-35-39-42(44)45)47-43(46)40-36-32-27-25-23-21-18-16-14-12-10-8-6-4-2/h15-18,20,22,41H,3-14,19,21,23-40H2,1-2H3,(H,44,45)/b17-15-,18-16-,22-20-
• InChIKey: VQZAHQPDLVNDOD-WAZCELLYSA-N
• XLogP: 14.17
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.09
LogP ≤ 5	14.17
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 (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid?

The IUPAC name of (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid (CID 138282596) is (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid.

What is the SMILES notation for (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid?

The canonical SMILES for (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid is CCCCCCC/C=C\C/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid?

The InChIKey is VQZAHQPDLVNDOD-WAZCELLYSA-N. The full InChI is InChI=1S/C43H78O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-41(38-34-30-28-31-35-39-42(44)45)47-43(46)40-36-32-27-25-23-21-18-16-14-12-10-8-6-4-2/h15-18,20,22,41H,3-14,19,21,23-40H2,1-2H3,(H,44,45)/b17-15-,18-16-,22-20-.

What are the key properties of (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid?

(15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid has a molecular weight of 659.09 g/mol, XLogP of 14.17, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid is sourced from PubChem (CID 138282596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).