icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid

C60H94O6 — CID 87445030

About icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid

icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid (PubChem CID 87445030) has the molecular formula C60H94O6 and a molecular weight of 911.41 g/mol. Its IUPAC name is icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid.

Molecular Properties

• Compound Name: icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid
• PubChem CID: 87445030
• Molecular Formula: C60H94O6
• Molecular Weight: 911.41 g/mol
• Exact Mass: 910.71
• IUPAC Name: icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid
• SMILES: CC(C)CCCCCCC=CC=CC=CC=CC=CC(=O)O.CCC=CCC=CCC=CCC=CCCCCCCC(=O)O.CCCCCCCCCCCC=CC=CC=CC=CC(=O)O
• InChI: InChI=1S/C20H30O2.2C20H32O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-6,8,10,12,14,16,18-19H,7,9,11,13,15,17H2,1-2H3,(H,21,22);12-19H,2-11H2,1H3,(H,21,22);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)
• InChIKey: WCBXKDFWUVLLOK-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 40
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.41
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid?

The IUPAC name of icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid (CID 87445030) is icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid.

What is the SMILES notation for icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid?

The canonical SMILES for icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid is CC(C)CCCCCCC=CC=CC=CC=CC=CC(=O)O.CCC=CCC=CCC=CCC=CCCCCCCC(=O)O.CCCCCCCCCCCC=CC=CC=CC=CC(=O)O.

What is the InChIKey of icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid?

The InChIKey is WCBXKDFWUVLLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2.2C20H32O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-6,8,10,12,14,16,18-19H,7,9,11,13,15,17H2,1-2H3,(H,21,22);12-19H,2-11H2,1H3,(H,21,22);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22).

What are the key properties of icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid?

icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid has a molecular weight of 911.41 g/mol, XLogP of 18.28, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 87445030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).