2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid

C40H70O4 — CID 134732124

About 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid

2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid (PubChem CID 134732124) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
• PubChem CID: 134732124
• Molecular Formula: C40H70O4
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.53
• IUPAC Name: 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-38(40(42)43)44-39(41)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,27,29,38H,3-5,7,9-11,13,15-17,19-21,23-26,28,30-37H2,1-2H3,(H,42,43)/b8-6-,14-12-,22-18-,29-27-
• InChIKey: GETUWOTWRGBQEY-UOHKAELOSA-N
• XLogP: 12.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.00
LogP ≤ 5	12.78
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 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid?

The IUPAC name of 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid (CID 134732124) is 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid.

What is the SMILES notation for 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid?

The canonical SMILES for 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid?

The InChIKey is GETUWOTWRGBQEY-UOHKAELOSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-38(40(42)43)44-39(41)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,27,29,38H,3-5,7,9-11,13,15-17,19-21,23-26,28,30-37H2,1-2H3,(H,42,43)/b8-6-,14-12-,22-18-,29-27-.

What are the key properties of 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid?

2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid has a molecular weight of 615.00 g/mol, XLogP of 12.78, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid is sourced from PubChem (CID 134732124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).