2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene

C₁₂H₁₅BrO — CID 118325440

About 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene

2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene (PubChem CID 118325440) has the molecular formula C₁₂H₁₅BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene.

Molecular Properties

• Compound Name: 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene
• PubChem CID: 118325440
• Molecular Formula: C₁₂H₁₅BrO
• Molecular Weight: 255.15 g/mol
• Exact Mass: 254.03
• IUPAC Name: 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene
• SMILES: C=CCC(C)Oc1ccc(C)cc1Br
• InChI: InChI=1S/C12H15BrO/c1-4-5-10(3)14-12-7-6-9(2)8-11(12)13/h4,6-8,10H,1,5H2,2-3H3
• InChIKey: BVNLTVHCINVBMG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.15
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene?

The IUPAC name of 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene (CID 118325440) is 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene.

What is the SMILES notation for 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene?

The canonical SMILES for 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene is C=CCC(C)Oc1ccc(C)cc1Br.

What is the InChIKey of 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene?

The InChIKey is BVNLTVHCINVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-4-5-10(3)14-12-7-6-9(2)8-11(12)13/h4,6-8,10H,1,5H2,2-3H3.

What are the key properties of 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene?

2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene has a molecular weight of 255.15 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-methyl-1-pent-4-en-2-yloxybenzene is sourced from PubChem (CID 118325440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118325440 — identifiers, structure, computed properties (public domain)

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