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

C34H58O4 — CID 134725920

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

9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid (PubChem CID 134725920) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is 9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid
• PubChem CID: 134725920
• Molecular Formula: C34H58O4
• Molecular Weight: 530.83 g/mol
• Exact Mass: 530.43
• IUPAC Name: 9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C34H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-31-34(37)38-32(28-24-20-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h5,7,10-11,13-14,16-17,32H,3-4,6,8-9,12,15,18-31H2,1-2H3,(H,35,36)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: DAIQHAYORSWRMX-ZRENGBSJSA-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 9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid?

The IUPAC name of 9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid (CID 134725920) is 9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid.

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

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

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

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

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

9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic 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 9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134725920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).