1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene

C16H23BrO — CID 64998365

IUPAC1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1OCC(CC)(CC)CBr
InChIInChI=1S/C16H23BrO/c1-4-9-14-10-7-8-11-15(14)18-13-16(5-2,6-3)12-17/h4,7-8,10-11H,1,5-6,9,12-13H2,2-3H3
InChIKeyUGGHCUSFSUGJKG-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.00
Rot. Bonds8

About 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene

1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene (PubChem CID 64998365) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene
PubChem CID64998365
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1OCC(CC)(CC)CBr
InChIInChI=1S/C16H23BrO/c1-4-9-14-10-7-8-11-15(14)18-13-16(5-2,6-3)12-17/h4,7-8,10-11H,1,5-6,9,12-13H2,2-3H3
InChIKeyUGGHCUSFSUGJKG-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene
CID 64994697
1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene
CID 64998358
1-bromo-2-[(2-prop-2-enylphenoxy)methyl]benzene
CID 91655599
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
1-(methylsulfanylmethoxy)-2-prop-2-enylbenzene
CID 14224427
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058
N-methyl-1-[2-[(2-prop-2-enylphenoxy)methyl]phenyl]methanamine
CID 62523589
ethoxyethane;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 154957356
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
2-[(2-prop-2-enylphenoxy)methyl]prop-2-en-1-amine
CID 103074650
CID 15477926
CID 15477926

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene (CID 64998365) is 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene is C=CCc1ccccc1OCC(CC)(CC)CBr.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene?
The InChIKey is UGGHCUSFSUGJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-4-9-14-10-7-8-11-15(14)18-13-16(5-2,6-3)12-17/h4,7-8,10-11H,1,5-6,9,12-13H2,2-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene?
1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene has a molecular weight of 311.26 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene is sourced from PubChem (CID 64998365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).