4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane

C10H17BrO2 — CID 164656751

IUPAC4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane
SMILESCC1OCC(Br)C1CC1CCOC1
InChIInChI=1S/C10H17BrO2/c1-7-9(10(11)6-13-7)4-8-2-3-12-5-8/h7-10H,2-6H2,1H3
InChIKeyLSRNRXLPSLKVJV-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.21
Rot. Bonds2

About 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane

4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane (PubChem CID 164656751) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane.

Molecular Properties

Compound Name4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane
PubChem CID164656751
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane
SMILESCC1OCC(Br)C1CC1CCOC1
InChIInChI=1S/C10H17BrO2/c1-7-9(10(11)6-13-7)4-8-2-3-12-5-8/h7-10H,2-6H2,1H3
InChIKeyLSRNRXLPSLKVJV-UHFFFAOYSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.21
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

3-ethyloxolane
CID 10996972
3-(bromomethyl)oxolane
CID 14173422
5,5-dimethyl-2-(oxolan-3-ylmethyl)-1,3-oxazinane
CID 117226259
butane;3-ethyloxolane
CID 143075797
(3S)-3-(2,2-dimethylpropyl)oxolane
CID 139100718
(3S)-3-methyloxolane
CID 7857636
N-methyl-1-[(3R)-oxolan-3-yl]methanamine
CID 30427580
4,4-dimethyl-2-(oxolan-3-ylmethyl)-1,3-oxazolidine;hydrochloride
CID 117227699
3-bromo-4-(oxolan-3-ylmethoxy)oxolane
CID 114773818
2-(oxolan-3-ylmethyl)-1,3-oxazinane
CID 117225885
3-[[1-(bromomethyl)-2-methylcyclopropyl]methyl]oxolane
CID 165445775
ethane;3-(methoxymethyl)oxolane
CID 143285946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane?
The IUPAC name of 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane (CID 164656751) is 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane.
What is the SMILES notation for 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane?
The canonical SMILES for 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane is CC1OCC(Br)C1CC1CCOC1.
What is the InChIKey of 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane?
The InChIKey is LSRNRXLPSLKVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-7-9(10(11)6-13-7)4-8-2-3-12-5-8/h7-10H,2-6H2,1H3.
What are the key properties of 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane?
4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane has a molecular weight of 249.15 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-3-(oxolan-3-ylmethyl)oxolane is sourced from PubChem (CID 164656751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).