3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane

C13H27BrO3 — CID 104568722

IUPAC3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane
SMILESCCCC(C)(CBr)CCOCCOCCOC
InChIInChI=1S/C13H27BrO3/c1-4-5-13(2,12-14)6-7-16-10-11-17-9-8-15-3/h4-12H2,1-3H3
InChIKeyOYHDMWOFUJNGRV-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.26
Rot. Bonds12

About 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane

3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane (PubChem CID 104568722) has the molecular formula C13H27BrO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane.

Molecular Properties

Compound Name3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane
PubChem CID104568722
Molecular FormulaC13H27BrO3
Molecular Weight311.26 g/mol
Exact Mass310.11
IUPAC Name3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane
SMILESCCCC(C)(CBr)CCOCCOCCOC
InChIInChI=1S/C13H27BrO3/c1-4-5-13(2,12-14)6-7-16-10-11-17-9-8-15-3/h4-12H2,1-3H3
InChIKeyOYHDMWOFUJNGRV-UHFFFAOYSA-N
XLogP3.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)-2-methylbutane
CID 79453199
3-(bromomethyl)-1-(2-methoxyethoxy)-3-methylpentane
CID 66050495
2-[2-(2-methoxyethoxy)ethyl]-2-methylpentan-1-ol
CID 66025453
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 104566543
1-methoxy-3-(2-methoxyethyl)-3-methylhexane
CID 57212260
2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]-2-methylbutan-1-amine
CID 104566477
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
CID 104568791
2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]-2-methyl-N-propylbutan-1-amine
CID 104566584
1-methoxy-2-(2-methoxyethoxy)ethane;1-propoxypropane
CID 160614249
1-bromo-2-(bromomethyl)-5-methoxy-2-methylpentane
CID 79453623
4-(bromomethyl)-4-methylnonane
CID 66048915
3,3-bis(bromomethyl)-1-(2-methoxyethoxy)-5-methylhexane
CID 79452780

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane?
The IUPAC name of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane (CID 104568722) is 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane.
What is the SMILES notation for 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane?
The canonical SMILES for 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane is CCCC(C)(CBr)CCOCCOCCOC.
What is the InChIKey of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane?
The InChIKey is OYHDMWOFUJNGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO3/c1-4-5-13(2,12-14)6-7-16-10-11-17-9-8-15-3/h4-12H2,1-3H3.
What are the key properties of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane?
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane has a molecular weight of 311.26 g/mol, XLogP of 3.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane is sourced from PubChem (CID 104568722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).