(11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid

C36H58O4 — CID 138242491

About (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid

(11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid (PubChem CID 138242491) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid.

Molecular Properties

• Compound Name: (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid
• PubChem CID: 138242491
• Molecular Formula: C36H58O4
• Molecular Weight: 554.86 g/mol
• Exact Mass: 554.43
• IUPAC Name: (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(/C=C\C/C=C\C/C=C\CC)CCCCCCCCC(=O)O
• InChI: InChI=1S/C36H58O4/c1-3-5-7-9-11-13-14-15-16-17-19-25-29-33-36(39)40-34(30-26-22-18-12-10-8-6-4-2)31-27-23-20-21-24-28-32-35(37)38/h5-8,11-13,15-16,18,26,30,34H,3-4,9-10,14,17,19-25,27-29,31-33H2,1-2H3,(H,37,38)/b7-5-,8-6-,13-11-,16-15-,18-12-,30-26-
• InChIKey: QDCXTLKWQHUKLC-AWVDHKAESA-N
• XLogP: 10.77
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	10.77
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 (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid?

The IUPAC name of (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid (CID 138242491) is (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid.

What is the SMILES notation for (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid?

The canonical SMILES for (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(/C=C\C/C=C\C/C=C\CC)CCCCCCCCC(=O)O.

What is the InChIKey of (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid?

The InChIKey is QDCXTLKWQHUKLC-AWVDHKAESA-N. The full InChI is InChI=1S/C36H58O4/c1-3-5-7-9-11-13-14-15-16-17-19-25-29-33-36(39)40-34(30-26-22-18-12-10-8-6-4-2)31-27-23-20-21-24-28-32-35(37)38/h5-8,11-13,15-16,18,26,30,34H,3-4,9-10,14,17,19-25,27-29,31-33H2,1-2H3,(H,37,38)/b7-5-,8-6-,13-11-,16-15-,18-12-,30-26-.

What are the key properties of (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid?

(11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid has a molecular weight of 554.86 g/mol, XLogP of 10.77, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z,17Z)-10-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosa-11,14,17-trienoic acid is sourced from PubChem (CID 138242491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).