7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid

C34H58O4 — CID 138243685

About 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid

7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid (PubChem CID 138243685) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid.

Molecular Properties

• Compound Name: 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid
• PubChem CID: 138243685
• Molecular Formula: C34H58O4
• Molecular Weight: 530.83 g/mol
• Exact Mass: 530.43
• IUPAC Name: 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCC)CCCCCC(=O)O
• InChI: InChI=1S/C34H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-34(37)38-32(28-24-6-4-2)29-25-23-26-30-33(35)36/h5,7,9-10,12-13,15-16,32H,3-4,6,8,11,14,17-31H2,1-2H3,(H,35,36)/b7-5-,10-9-,13-12-,16-15-
• InChIKey: QGZJFZFZJGLMNJ-KUXGPOOQSA-N
• XLogP: 10.44
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.83
LogP ≤ 5	10.44
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 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid?

The IUPAC name of 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid (CID 138243685) is 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid.

What is the SMILES notation for 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid?

The canonical SMILES for 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCC)CCCCCC(=O)O.

What is the InChIKey of 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid?

The InChIKey is QGZJFZFZJGLMNJ-KUXGPOOQSA-N. The full InChI is InChI=1S/C34H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-34(37)38-32(28-24-6-4-2)29-25-23-26-30-33(35)36/h5,7,9-10,12-13,15-16,32H,3-4,6,8,11,14,17-31H2,1-2H3,(H,35,36)/b7-5-,10-9-,13-12-,16-15-.

What are the key properties of 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid?

7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid has a molecular weight of 530.83 g/mol, XLogP of 10.44, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid is sourced from PubChem (CID 138243685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).