Methyl (E)-oct-2-en-4,6-diynoate

C₉H₈O₂ — CID 14779621

About Methyl (E)-oct-2-en-4,6-diynoate

Methyl (E)-oct-2-en-4,6-diynoate (PubChem CID 14779621) has the molecular formula C₉H₈O₂ and a molecular weight of 148.16 g/mol. Its IUPAC name is methyl (E)-oct-2-en-4,6-diynoate.

Molecular Properties

• Compound Name: Methyl (E)-oct-2-en-4,6-diynoate
• PubChem CID: 14779621
• Molecular Formula: C₉H₈O₂
• Molecular Weight: 148.16 g/mol
• Exact Mass: 148.05
• IUPAC Name: methyl (E)-oct-2-en-4,6-diynoate
• SMILES: CC#CC#C/C=C/C(=O)OC
• InChI: InChI=1S/C9H8O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,1-2H3/b8-7+
• InChIKey: AFKZVCPNRIVQCL-BQYQJAHWSA-N
• XLogP: 0.74
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	148.16
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (E)-oct-2-en-4,6-diynoate?

The IUPAC name of Methyl (E)-oct-2-en-4,6-diynoate (CID 14779621) is methyl (E)-oct-2-en-4,6-diynoate.

What is the SMILES notation for Methyl (E)-oct-2-en-4,6-diynoate?

The canonical SMILES for Methyl (E)-oct-2-en-4,6-diynoate is CC#CC#C/C=C/C(=O)OC.

What is the InChIKey of Methyl (E)-oct-2-en-4,6-diynoate?

The InChIKey is AFKZVCPNRIVQCL-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H8O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,1-2H3/b8-7+.

What are the key properties of Methyl (E)-oct-2-en-4,6-diynoate?

Methyl (E)-oct-2-en-4,6-diynoate has a molecular weight of 148.16 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (E)-oct-2-en-4,6-diynoate is sourced from PubChem (CID 14779621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14779621 — identifiers, structure, computed properties (public domain)

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