(10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid

C36H60O4 — CID 138216140

About (10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid

(10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid (PubChem CID 138216140) has the molecular formula C36H60O4 and a molecular weight of 556.87 g/mol. Its IUPAC name is (10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid.

Molecular Properties

• Compound Name: (10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid
• PubChem CID: 138216140
• Molecular Formula: C36H60O4
• Molecular Weight: 556.87 g/mol
• Exact Mass: 556.45
• IUPAC Name: (10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]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\CCCC
• InChI: InChI=1S/C36H60O4/c1-3-5-7-9-11-13-15-17-19-22-26-30-34(31-27-23-21-24-28-32-35(37)38)40-36(39)33-29-25-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,17,19,26,30,34H,3-4,6,8-9,14-16,18,20-25,27-29,31-33H2,1-2H3,(H,37,38)/b7-5-,12-10-,13-11-,19-17-,30-26-
• InChIKey: MZIKWBACKDUJDV-XCZCFFABSA-N
• XLogP: 11.00
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.87
LogP ≤ 5	11.00
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-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid?

The IUPAC name of (10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid (CID 138216140) is (10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid.

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

The canonical SMILES for (10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]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\CCCC.

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

The InChIKey is MZIKWBACKDUJDV-XCZCFFABSA-N. The full InChI is InChI=1S/C36H60O4/c1-3-5-7-9-11-13-15-17-19-22-26-30-34(31-27-23-21-24-28-32-35(37)38)40-36(39)33-29-25-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,17,19,26,30,34H,3-4,6,8-9,14-16,18,20-25,27-29,31-33H2,1-2H3,(H,37,38)/b7-5-,12-10-,13-11-,19-17-,30-26-.

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

(10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid has a molecular weight of 556.87 g/mol, XLogP of 11.00, 28 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-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid is sourced from PubChem (CID 138216140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).