3-bromobut-2-enoxymethylbenzene

C11H13BrO — CID 85427694

IUPAC3-bromobut-2-enoxymethylbenzene
SMILESCC(Br)=CCOCc1ccccc1
InChIInChI=1S/C11H13BrO/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyZIZXEQMJAMAOJP-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.50
Rot. Bonds4

About 3-bromobut-2-enoxymethylbenzene

3-bromobut-2-enoxymethylbenzene (PubChem CID 85427694) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 3-bromobut-2-enoxymethylbenzene.

Molecular Properties

Compound Name3-bromobut-2-enoxymethylbenzene
PubChem CID85427694
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name3-bromobut-2-enoxymethylbenzene
SMILESCC(Br)=CCOCc1ccccc1
InChIInChI=1S/C11H13BrO/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyZIZXEQMJAMAOJP-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene
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[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
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[(E)-4-(methoxymethoxy)-3-methylbut-2-enoxy]methylbenzene
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Frequently Asked Questions

What is the IUPAC name of 3-bromobut-2-enoxymethylbenzene?
The IUPAC name of 3-bromobut-2-enoxymethylbenzene (CID 85427694) is 3-bromobut-2-enoxymethylbenzene.
What is the SMILES notation for 3-bromobut-2-enoxymethylbenzene?
The canonical SMILES for 3-bromobut-2-enoxymethylbenzene is CC(Br)=CCOCc1ccccc1.
What is the InChIKey of 3-bromobut-2-enoxymethylbenzene?
The InChIKey is ZIZXEQMJAMAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3.
What are the key properties of 3-bromobut-2-enoxymethylbenzene?
3-bromobut-2-enoxymethylbenzene has a molecular weight of 241.13 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobut-2-enoxymethylbenzene is sourced from PubChem (CID 85427694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).