4-Ethylhexa-1,3-diene;isocyanic acid

C₁₀H₁₆N₂O₂ — CID 175347314

About 4-Ethylhexa-1,3-diene;isocyanic acid

4-Ethylhexa-1,3-diene;isocyanic acid (PubChem CID 175347314) has the molecular formula C₁₀H₁₆N₂O₂ and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-ethylhexa-1,3-diene;isocyanic acid.

Molecular Properties

• Compound Name: 4-Ethylhexa-1,3-diene;isocyanic acid
• PubChem CID: 175347314
• Molecular Formula: C₁₀H₁₆N₂O₂
• Molecular Weight: 196.25 g/mol
• Exact Mass: 196.12
• IUPAC Name: 4-ethylhexa-1,3-diene;isocyanic acid
• SMILES: C=CC=C(CC)CC.N=C=O.N=C=O
• InChI: InChI=1S/C8H14.2CHNO/c1-4-7-8(5-2)6-3;2*2-1-3/h4,7H,1,5-6H2,2-3H3;2*2H
• InChIKey: FJCVRUAGXBXDLW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.25
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-Ethylhexa-1,3-diene;isocyanic acid?

The IUPAC name of 4-Ethylhexa-1,3-diene;isocyanic acid (CID 175347314) is 4-ethylhexa-1,3-diene;isocyanic acid.

What is the SMILES notation for 4-Ethylhexa-1,3-diene;isocyanic acid?

The canonical SMILES for 4-Ethylhexa-1,3-diene;isocyanic acid is C=CC=C(CC)CC.N=C=O.N=C=O.

What is the InChIKey of 4-Ethylhexa-1,3-diene;isocyanic acid?

The InChIKey is FJCVRUAGXBXDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.2CHNO/c1-4-7-8(5-2)6-3;2*2-1-3/h4,7H,1,5-6H2,2-3H3;2*2H.

What are the key properties of 4-Ethylhexa-1,3-diene;isocyanic acid?

4-Ethylhexa-1,3-diene;isocyanic acid has a molecular weight of 196.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-Ethylhexa-1,3-diene;isocyanic acid is sourced from PubChem (CID 175347314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175347314 — identifiers, structure, computed properties (public domain)

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