4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane

C11H19BrO — CID 79323809

IUPAC4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane
SMILESCC(C)C(=CC1CCOCC1)CBr
InChIInChI=1S/C11H19BrO/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h7,9-10H,3-6,8H2,1-2H3
InChIKeyUYTRNGWZESPLGC-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.39
Rot. Bonds3

About 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane

4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane (PubChem CID 79323809) has the molecular formula C11H19BrO and a molecular weight of 247.18 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane
PubChem CID79323809
Molecular FormulaC11H19BrO
Molecular Weight247.18 g/mol
Exact Mass246.06
IUPAC Name4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane
SMILESCC(C)C(=CC1CCOCC1)CBr
InChIInChI=1S/C11H19BrO/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h7,9-10H,3-6,8H2,1-2H3
InChIKeyUYTRNGWZESPLGC-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-3-methyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79323519
N,3-dimethyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 115278117
[2-(chloromethyl)-3-methylbut-1-enyl]cyclopropane
CID 79334822
2-methyl-3-(oxan-4-yl)prop-2-en-1-amine
CID 79330279
2-methyl-N-(2-methylpropyl)-3-(oxan-4-yl)prop-2-en-1-amine
CID 79337579
3-[2-(bromomethyl)but-1-enyl]oxolane
CID 115278036
[2-(chloromethyl)-3-methylbut-1-enyl]cyclopentane
CID 79335501
[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane
CID 79335620
N-methyl-2-(oxan-4-ylmethylidene)butan-1-amine
CID 79329418
2-(cyclopropylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339426
2-(cyclopentylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339346
1-(oxan-4-yl)propan-2-amine
CID 21054632

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane (CID 79323809) is 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane is CC(C)C(=CC1CCOCC1)CBr.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane?
The InChIKey is UYTRNGWZESPLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane?
4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane has a molecular weight of 247.18 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane is sourced from PubChem (CID 79323809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).