2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate

C₁₃H₂₁NO₂ — CID 123912105

About 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate

2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate (PubChem CID 123912105) has the molecular formula C₁₃H₂₁NO₂ and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate
• PubChem CID: 123912105
• Molecular Formula: C₁₃H₂₁NO₂
• Molecular Weight: 223.32 g/mol
• Exact Mass: 223.16
• IUPAC Name: 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate
• SMILES: C=C(C)C=C(C)C(OC(=O)N(C)C)=C(C)C
• InChI: InChI=1S/C13H21NO2/c1-9(2)8-11(5)12(10(3)4)16-13(15)14(6)7/h8H,1H2,2-7H3
• InChIKey: KLHVVFFHQDJXQW-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.32
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?

The IUPAC name of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate (CID 123912105) is 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate.

What is the SMILES notation for 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?

The canonical SMILES for 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate is C=C(C)C=C(C)C(OC(=O)N(C)C)=C(C)C.

What is the InChIKey of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?

The InChIKey is KLHVVFFHQDJXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)8-11(5)12(10(3)4)16-13(15)14(6)7/h8H,1H2,2-7H3.

What are the key properties of 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate?

2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate has a molecular weight of 223.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-trimethylhepta-2,4,6-trien-3-yl N,N-dimethylcarbamate is sourced from PubChem (CID 123912105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123912105 — identifiers, structure, computed properties (public domain)

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