(10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid

C38H62O4 — CID 138205394

About (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid

(10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid (PubChem CID 138205394) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid.

Molecular Properties

• Compound Name: (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid
• PubChem CID: 138205394
• Molecular Formula: C38H62O4
• Molecular Weight: 582.91 g/mol
• Exact Mass: 582.46
• IUPAC Name: (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C38H62O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h6-9,12-15,19,21,28,32,36H,3-5,10-11,16-18,20,22-27,29-31,33-35H2,1-2H3,(H,39,40)/b8-6-,9-7-,14-12-,15-13-,21-19-,32-28-
• InChIKey: LSDXUNOBVPWXFI-IDZWJIOCSA-N
• XLogP: 11.55
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	11.55
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 (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The IUPAC name of (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid (CID 138205394) is (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid.

What is the SMILES notation for (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The canonical SMILES for (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The InChIKey is LSDXUNOBVPWXFI-IDZWJIOCSA-N. The full InChI is InChI=1S/C38H62O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h6-9,12-15,19,21,28,32,36H,3-5,10-11,16-18,20,22-27,29-31,33-35H2,1-2H3,(H,39,40)/b8-6-,9-7-,14-12-,15-13-,21-19-,32-28-.

What are the key properties of (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

(10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid has a molecular weight of 582.91 g/mol, XLogP of 11.55, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,13Z,16Z,19Z)-9-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid is sourced from PubChem (CID 138205394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).