8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid

C34H56O4 — CID 138233746

About 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid

8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid (PubChem CID 138233746) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid
• PubChem CID: 138233746
• Molecular Formula: C34H56O4
• Molecular Weight: 528.82 g/mol
• Exact Mass: 528.42
• IUPAC Name: 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(CCCCCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C34H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-22-23-26-30-33(35)36/h5,7,11-12,14-15,17-18,21,27,32H,3-4,6,8-10,13,16,19-20,22-26,28-31H2,1-2H3,(H,35,36)/b7-5-,12-11-,15-14-,18-17-,27-21-
• InChIKey: PCMYDDRPXTUJOA-CYXALAPMSA-N
• XLogP: 10.22
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.82
LogP ≤ 5	10.22
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 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid?

The IUPAC name of 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid (CID 138233746) is 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid?

The canonical SMILES for 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(CCCCCCCC)CCCCCCC(=O)O.

What is the InChIKey of 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid?

The InChIKey is PCMYDDRPXTUJOA-CYXALAPMSA-N. The full InChI is InChI=1S/C34H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-22-23-26-30-33(35)36/h5,7,11-12,14-15,17-18,21,27,32H,3-4,6,8-10,13,16,19-20,22-26,28-31H2,1-2H3,(H,35,36)/b7-5-,12-11-,15-14-,18-17-,27-21-.

What are the key properties of 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid?

8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid has a molecular weight of 528.82 g/mol, XLogP of 10.22, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 138233746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).