5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane

C15H21BrO3 — CID 116522372

IUPAC5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
SMILESCOc1ccc(OCC2CCC(C)(C)O2)c(CBr)c1
InChIInChI=1S/C15H21BrO3/c1-15(2)7-6-13(19-15)10-18-14-5-4-12(17-3)8-11(14)9-16/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyCRDNXDWSHDPTIB-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.93
Rot. Bonds5

About 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane

5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane (PubChem CID 116522372) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
PubChem CID116522372
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
SMILESCOc1ccc(OCC2CCC(C)(C)O2)c(CBr)c1
InChIInChI=1S/C15H21BrO3/c1-15(2)7-6-13(19-15)10-18-14-5-4-12(17-3)8-11(14)9-16/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyCRDNXDWSHDPTIB-UHFFFAOYSA-N
XLogP3.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522388
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxyphenyl]propan-2-amine
CID 116523092
2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898755
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxybenzoic acid
CID 116520659
[2-[(5,5-dimethyloxolan-2-yl)methoxy]-4-methoxyphenyl]methanol
CID 116522289
1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine
CID 116523117
N-[[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
CID 116520835
1-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-methoxyphenyl]propan-2-amine
CID 116523105
5-[[4-chloro-2-(chloromethyl)phenoxy]methyl]-2,2-dimethyloxolane
CID 116522368
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanol
CID 104889574
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanamine
CID 104889481
5-[[5-(chloromethyl)-2-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522351

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane (CID 116522372) is 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane is COc1ccc(OCC2CCC(C)(C)O2)c(CBr)c1.
What is the InChIKey of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane?
The InChIKey is CRDNXDWSHDPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-15(2)7-6-13(19-15)10-18-14-5-4-12(17-3)8-11(14)9-16/h4-5,8,13H,6-7,9-10H2,1-3H3.
What are the key properties of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane?
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane has a molecular weight of 329.23 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116522372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).