(Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid

C42H76O4 — CID 138297070

About (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid

(Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid (PubChem CID 138297070) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid
• PubChem CID: 138297070
• Molecular Formula: C42H76O4
• Molecular Weight: 645.07 g/mol
• Exact Mass: 644.57
• IUPAC Name: (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-42(45)46-40(37-33-29-27-30-34-38-41(43)44)36-32-28-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,23,25,40H,3-10,12,14-15,18-22,24,26-39H2,1-2H3,(H,43,44)/b13-11-,17-16-,25-23-
• InChIKey: XKCNMOGISAEELG-WXQYBFKISA-N
• XLogP: 13.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.07
LogP ≤ 5	13.78
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)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid?

The IUPAC name of (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid (CID 138297070) is (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid.

What is the SMILES notation for (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid?

The canonical SMILES for (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid?

The InChIKey is XKCNMOGISAEELG-WXQYBFKISA-N. The full InChI is InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-42(45)46-40(37-33-29-27-30-34-38-41(43)44)36-32-28-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,23,25,40H,3-10,12,14-15,18-22,24,26-39H2,1-2H3,(H,43,44)/b13-11-,17-16-,25-23-.

What are the key properties of (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid?

(Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid has a molecular weight of 645.07 g/mol, XLogP of 13.78, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid is sourced from PubChem (CID 138297070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).