4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane

C12H23BrO3 — CID 106666883

IUPAC4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane
SMILESCOC(C)(C)CCOC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO3/c1-11(2,14-3)4-9-16-12(10-13)5-7-15-8-6-12/h4-10H2,1-3H3
InChIKeyJUPGYQFVBQFLRA-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.76
Rot. Bonds6

About 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane

4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane (PubChem CID 106666883) has the molecular formula C12H23BrO3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane
PubChem CID106666883
Molecular FormulaC12H23BrO3
Molecular Weight295.22 g/mol
Exact Mass294.08
IUPAC Name4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane
SMILESCOC(C)(C)CCOC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO3/c1-11(2,14-3)4-9-16-12(10-13)5-7-15-8-6-12/h4-10H2,1-3H3
InChIKeyJUPGYQFVBQFLRA-UHFFFAOYSA-N
XLogP2.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)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

4-(bromomethyl)-4-pentoxyoxane
CID 114773694
4-(bromomethyl)-4-(2-butoxyethoxy)oxane
CID 114773270
1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane
CID 165493676
(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
CID 106666095
[1-(3-methoxy-3-methylbutoxy)-4-methylcyclohexyl]methanamine
CID 103032500
1-(4-ethoxyoxan-4-yl)-4-methoxy-4-methylpentan-1-amine
CID 103036117
N-[[1-(3-methoxy-3-methylbutoxy)-4-methylcyclohexyl]methyl]ethanamine
CID 106667112
1-(bromomethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclopentane
CID 112589326
N-ethyl-4-methoxy-1-(4-methoxyoxan-4-yl)-4-methylpentan-1-amine
CID 103036115
1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
CID 55036265
[3-(3-methoxy-3-methylbutyl)oxolan-3-yl]methanol
CID 103017983
1-(bromomethyl)-1-(2,2-difluoropropoxy)cyclopentane
CID 165493036

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane?
The IUPAC name of 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane (CID 106666883) is 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane is COC(C)(C)CCOC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane?
The InChIKey is JUPGYQFVBQFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3/c1-11(2,14-3)4-9-16-12(10-13)5-7-15-8-6-12/h4-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane?
4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane has a molecular weight of 295.22 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane is sourced from PubChem (CID 106666883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).