4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane

C12H23BrO2 — CID 65004529

IUPAC4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
SMILESCC(C)CCOCC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO2/c1-11(2)3-6-15-10-12(9-13)4-7-14-8-5-12/h11H,3-10H2,1-2H3
InChIKeyZDNMXAJNKKZRAH-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.24
Rot. Bonds6

About 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane

4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane (PubChem CID 65004529) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
PubChem CID65004529
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
SMILESCC(C)CCOCC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO2/c1-11(2)3-6-15-10-12(9-13)4-7-14-8-5-12/h11H,3-10H2,1-2H3
InChIKeyZDNMXAJNKKZRAH-UHFFFAOYSA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
CID 65004630
4-(bromomethyl)-4-(4-methylpentyl)oxane
CID 83168882
4-(bromomethyl)-4-(prop-2-enoxymethyl)oxane
CID 65004533
3-(bromomethyl)-3-(4-methylpentyl)oxolane
CID 83169759
1-(bromomethyl)-1-[2-(2-methylpropoxy)ethoxymethyl]cyclohexane
CID 106447437
2-methyl-N-[[4-[2-(3-methylbutoxy)ethyl]oxan-4-yl]methyl]propan-2-amine
CID 62905566
4-(bromomethyl)-4-(2-methylpentyl)oxane
CID 66049300
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile
CID 65004302
[4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide
CID 106450636
[4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine
CID 65051978
[1-(3-methylbutoxymethyl)cyclopentyl]methanesulfonyl chloride
CID 65003183
1-(bromomethyl)-1-(2-methylpropoxymethyl)cyclohexane
CID 65001890

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane (CID 65004529) is 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane is CC(C)CCOCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane?
The InChIKey is ZDNMXAJNKKZRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-11(2)3-6-15-10-12(9-13)4-7-14-8-5-12/h11H,3-10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane?
4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane has a molecular weight of 279.22 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane is sourced from PubChem (CID 65004529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).