12-Methyltetradec-3-enenitrile

C₁₅H₂₇N — CID 162814667

About 12-Methyltetradec-3-enenitrile

12-Methyltetradec-3-enenitrile (PubChem CID 162814667) has the molecular formula C₁₅H₂₇N and a molecular weight of 221.39 g/mol. Its IUPAC name is 12-methyltetradec-3-enenitrile.

Molecular Properties

• Compound Name: 12-Methyltetradec-3-enenitrile
• PubChem CID: 162814667
• Molecular Formula: C₁₅H₂₇N
• Molecular Weight: 221.39 g/mol
• Exact Mass: 221.21
• IUPAC Name: 12-methyltetradec-3-enenitrile
• SMILES: CCC(C)CCCCCCCC=CCC#N
• InChI: InChI=1S/C15H27N/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h8,10,15H,3-7,9,11-13H2,1-2H3
• InChIKey: MCWXJMCJFPSWBN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	221.39
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-Methyltetradec-3-enenitrile?

The IUPAC name of 12-Methyltetradec-3-enenitrile (CID 162814667) is 12-methyltetradec-3-enenitrile.

What is the SMILES notation for 12-Methyltetradec-3-enenitrile?

The canonical SMILES for 12-Methyltetradec-3-enenitrile is CCC(C)CCCCCCCC=CCC#N.

What is the InChIKey of 12-Methyltetradec-3-enenitrile?

The InChIKey is MCWXJMCJFPSWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h8,10,15H,3-7,9,11-13H2,1-2H3.

What are the key properties of 12-Methyltetradec-3-enenitrile?

12-Methyltetradec-3-enenitrile has a molecular weight of 221.39 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-Methyltetradec-3-enenitrile is sourced from PubChem (CID 162814667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162814667 — identifiers, structure, computed properties (public domain)

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