1,16-Dideuteriohexadecane

C₁₆H₃₄ — CID 150004781

About 1,16-Dideuteriohexadecane

1,16-Dideuteriohexadecane (PubChem CID 150004781) has the molecular formula C₁₆H₃₄ and a molecular weight of 228.46 g/mol. Its IUPAC name is 1,16-dideuteriohexadecane.

Molecular Properties

• Compound Name: 1,16-Dideuteriohexadecane
• PubChem CID: 150004781
• Molecular Formula: C₁₆H₃₄
• Molecular Weight: 228.46 g/mol
• Exact Mass: 228.28
• IUPAC Name: 1,16-dideuteriohexadecane
• SMILES: [2H]CCCCCCCCCCCCCCCC[2H]
• InChI: InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1D,2D
• InChIKey: DCAYPVUWAIABOU-QDNHWIQGSA-N
• XLogP: 6.49
• TPSA: 0.00 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	228.46
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,16-Dideuteriohexadecane?

The IUPAC name of 1,16-Dideuteriohexadecane (CID 150004781) is 1,16-dideuteriohexadecane.

What is the SMILES notation for 1,16-Dideuteriohexadecane?

The canonical SMILES for 1,16-Dideuteriohexadecane is [2H]CCCCCCCCCCCCCCCC[2H].

What is the InChIKey of 1,16-Dideuteriohexadecane?

The InChIKey is DCAYPVUWAIABOU-QDNHWIQGSA-N. The full InChI is InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1D,2D.

What are the key properties of 1,16-Dideuteriohexadecane?

1,16-Dideuteriohexadecane has a molecular weight of 228.46 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,16-Dideuteriohexadecane is sourced from PubChem (CID 150004781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150004781 — identifiers, structure, computed properties (public domain)

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