4-ethyl-1,6-diiminoheptan-3-ol

C₉H₁₈N₂O — CID 139998897

About 4-ethyl-1,6-diiminoheptan-3-ol

4-ethyl-1,6-diiminoheptan-3-ol (PubChem CID 139998897) has the molecular formula C₉H₁₈N₂O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-ethyl-1,6-diiminoheptan-3-ol.

Molecular Properties

• Compound Name: 4-ethyl-1,6-diiminoheptan-3-ol
• PubChem CID: 139998897
• Molecular Formula: C₉H₁₈N₂O
• Molecular Weight: 170.26 g/mol
• Exact Mass: 170.14
• IUPAC Name: 4-ethyl-1,6-diiminoheptan-3-ol
• SMILES: [H]/N=C/CC(O)C(CC)C/C(C)=N/[H]
• InChI: InChI=1S/C9H18N2O/c1-3-8(6-7(2)11)9(12)4-5-10/h5,8-12H,3-4,6H2,1-2H3/b10-5+,11-7+
• InChIKey: BTIFAZBDXRGENG-JRNXONEVSA-N
• XLogP: 1.84
• TPSA: 67.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	170.26
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,6-diiminoheptan-3-ol?

The IUPAC name of 4-ethyl-1,6-diiminoheptan-3-ol (CID 139998897) is 4-ethyl-1,6-diiminoheptan-3-ol.

What is the SMILES notation for 4-ethyl-1,6-diiminoheptan-3-ol?

The canonical SMILES for 4-ethyl-1,6-diiminoheptan-3-ol is [H]/N=C/CC(O)C(CC)C/C(C)=N/[H].

What is the InChIKey of 4-ethyl-1,6-diiminoheptan-3-ol?

The InChIKey is BTIFAZBDXRGENG-JRNXONEVSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-8(6-7(2)11)9(12)4-5-10/h5,8-12H,3-4,6H2,1-2H3/b10-5+,11-7+.

What are the key properties of 4-ethyl-1,6-diiminoheptan-3-ol?

4-ethyl-1,6-diiminoheptan-3-ol has a molecular weight of 170.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1,6-diiminoheptan-3-ol is sourced from PubChem (CID 139998897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139998897 — identifiers, structure, computed properties (public domain)

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