(10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid

C42H70O4 — CID 138316584

About (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid

(10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid (PubChem CID 138316584) has the molecular formula C42H70O4 and a molecular weight of 639.02 g/mol. Its IUPAC name is (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid.

Molecular Properties

• Compound Name: (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid
• PubChem CID: 138316584
• Molecular Formula: C42H70O4
• Molecular Weight: 639.02 g/mol
• Exact Mass: 638.53
• IUPAC Name: (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-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)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C42H70O4/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/h6,8,11-14,16-17,23,25,32,36,40H,3-5,7,9-10,15,18-22,24,26-31,33-35,37-39H2,1-2H3,(H,43,44)/b8-6-,13-11-,14-12-,17-16-,25-23-,36-32-
• InChIKey: ZSNZODZXECFOQV-MVKDADLYSA-N
• XLogP: 13.11
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.02
LogP ≤ 5	13.11
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The IUPAC name of (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid (CID 138316584) is (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid.

What is the SMILES notation for (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The canonical SMILES for (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-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)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The InChIKey is ZSNZODZXECFOQV-MVKDADLYSA-N. The full InChI is InChI=1S/C42H70O4/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/h6,8,11-14,16-17,23,25,32,36,40H,3-5,7,9-10,15,18-22,24,26-31,33-35,37-39H2,1-2H3,(H,43,44)/b8-6-,13-11-,14-12-,17-16-,25-23-,36-32-.

What are the key properties of (10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid?

(10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid has a molecular weight of 639.02 g/mol, XLogP of 13.11, 33 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-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid is sourced from PubChem (CID 138316584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).