(9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid

C42H74O4 — CID 138185153

About (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid

(9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid (PubChem CID 138185153) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid
• PubChem CID: 138185153
• Molecular Formula: C42H74O4
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.56
• IUPAC Name: (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid
• SMILES: CCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C42H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-42(45)46-40(36-32-28-10-8-6-4-2)37-33-30-31-34-38-41(43)44/h8,10,13-14,16-17,32,36,40H,3-7,9,11-12,15,18-31,33-35,37-39H2,1-2H3,(H,43,44)/b10-8-,14-13-,17-16-,36-32-
• InChIKey: JHIIYBADPKCFJC-YQYPVCHXSA-N
• XLogP: 13.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.05
LogP ≤ 5	13.56
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-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid (CID 138185153) is (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid is CCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid?

The InChIKey is JHIIYBADPKCFJC-YQYPVCHXSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-42(45)46-40(36-32-28-10-8-6-4-2)37-33-30-31-34-38-41(43)44/h8,10,13-14,16-17,32,36,40H,3-7,9,11-12,15,18-31,33-35,37-39H2,1-2H3,(H,43,44)/b10-8-,14-13-,17-16-,36-32-.

What are the key properties of (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid?

(9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid has a molecular weight of 643.05 g/mol, XLogP of 13.56, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid is sourced from PubChem (CID 138185153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).