(Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid

C41H72O4 — CID 138251722

About (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid

(Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid (PubChem CID 138251722) has the molecular formula C41H72O4 and a molecular weight of 629.02 g/mol. Its IUPAC name is (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid.

Molecular Properties

• Compound Name: (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid
• PubChem CID: 138251722
• Molecular Formula: C41H72O4
• Molecular Weight: 629.02 g/mol
• Exact Mass: 628.54
• IUPAC Name: (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCCCC(=O)O
• InChI: InChI=1S/C41H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-30-34-38-41(44)45-39(35-31-27-23-21-12-10-8-6-4-2)36-32-28-25-26-29-33-37-40(42)43/h5,7,11,13,15-16,31,35,39H,3-4,6,8-10,12,14,17-30,32-34,36-38H2,1-2H3,(H,42,43)/b7-5-,13-11-,16-15-,35-31-
• InChIKey: RFYSGNLBEOPALZ-FQBXWMGVSA-N
• XLogP: 13.17
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.02
LogP ≤ 5	13.17
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 (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid?

The IUPAC name of (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid (CID 138251722) is (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid.

What is the SMILES notation for (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid?

The canonical SMILES for (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCCCC(=O)O.

What is the InChIKey of (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid?

The InChIKey is RFYSGNLBEOPALZ-FQBXWMGVSA-N. The full InChI is InChI=1S/C41H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-30-34-38-41(44)45-39(35-31-27-23-21-12-10-8-6-4-2)36-32-28-25-26-29-33-37-40(42)43/h5,7,11,13,15-16,31,35,39H,3-4,6,8-10,12,14,17-30,32-34,36-38H2,1-2H3,(H,42,43)/b7-5-,13-11-,16-15-,35-31-.

What are the key properties of (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid?

(Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid has a molecular weight of 629.02 g/mol, XLogP of 13.17, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-10-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyhenicos-11-enoic acid is sourced from PubChem (CID 138251722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).