Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate

C₁₆H₂₁NO₂ — CID 126638919

About Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate

Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate (PubChem CID 126638919) has the molecular formula C₁₆H₂₁NO₂ and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate.

Molecular Properties

• Compound Name: Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate
• PubChem CID: 126638919
• Molecular Formula: C₁₆H₂₁NO₂
• Molecular Weight: 259.35 g/mol
• Exact Mass: 259.16
• IUPAC Name: benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate
• SMILES: C=C(/C(=C/N)CC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C16H21NO2/c1-12(2)13(3)15(10-17)9-16(18)19-11-14-7-5-4-6-8-14/h4-8,10,12H,3,9,11,17H2,1-2H3/b15-10+
• InChIKey: AUZGCEFCMZIBJW-XNTDXEJSSA-N
• XLogP: 3.17
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.35
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?

The IUPAC name of Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate (CID 126638919) is benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate.

What is the SMILES notation for Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?

The canonical SMILES for Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate is C=C(/C(=C/N)CC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?

The InChIKey is AUZGCEFCMZIBJW-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)13(3)15(10-17)9-16(18)19-11-14-7-5-4-6-8-14/h4-8,10,12H,3,9,11,17H2,1-2H3/b15-10+.

What are the key properties of Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?

Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate has a molecular weight of 259.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate is sourced from PubChem (CID 126638919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126638919 — identifiers, structure, computed properties (public domain)

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