2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane

C12H23BrO2 — CID 65012227

IUPAC2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane
SMILESCC(C)C(CBr)COCC1CCCCO1
InChIInChI=1S/C12H23BrO2/c1-10(2)11(7-13)8-14-9-12-5-3-4-6-15-12/h10-12H,3-9H2,1-2H3
InChIKeyOJMXFHORDIEBCM-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.24
Rot. Bonds6

About 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane

2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane (PubChem CID 65012227) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane
PubChem CID65012227
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane
SMILESCC(C)C(CBr)COCC1CCCCO1
InChIInChI=1S/C12H23BrO2/c1-10(2)11(7-13)8-14-9-12-5-3-4-6-15-12/h10-12H,3-9H2,1-2H3
InChIKeyOJMXFHORDIEBCM-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 63907468
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1-chloro-3-(oxan-2-ylmethoxy)propan-2-ol
CID 112560571
N-ethyl-1-(oxan-2-ylmethoxy)butan-2-amine
CID 62040627
2-[[2-(bromomethyl)-3-methylbutyl]sulfanylmethyl]oxolane
CID 106493716
2-[5-(oxepan-2-ylmethoxy)pentoxymethyl]oxepane
CID 58879072
3-(oxan-2-ylmethoxy)propan-1-ol
CID 63054995
1-[[(2R)-oxan-2-yl]methoxy]ethanol
CID 68624351
2-(3-bromo-2-methylpropyl)oxolane
CID 66049606
2-[[(2R)-oxan-2-yl]methoxy]ethanol
CID 91298433
1-(diethylamino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110877523
2-(1,3-dimethoxypropan-2-yloxymethyl)oxane
CID 58593438

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane?
The IUPAC name of 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane (CID 65012227) is 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane.
What is the SMILES notation for 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane?
The canonical SMILES for 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane is CC(C)C(CBr)COCC1CCCCO1.
What is the InChIKey of 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane?
The InChIKey is OJMXFHORDIEBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-10(2)11(7-13)8-14-9-12-5-3-4-6-15-12/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane?
2-[[2-(bromomethyl)-3-methylbutoxy]methyl]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 2-[[2-(bromomethyl)-3-methylbutoxy]methyl]oxane is sourced from PubChem (CID 65012227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).