1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene

C15H21BrO2 — CID 102642202

IUPAC1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene
SMILESC=CC(C)(CBr)CCOc1ccccc1OCC
InChIInChI=1S/C15H21BrO2/c1-4-15(3,12-16)10-11-18-14-9-7-6-8-13(14)17-5-2/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyKIAGZLYDPXGQDZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.44
Rot. Bonds8

About 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene

1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene (PubChem CID 102642202) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene.

Molecular Properties

Compound Name1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene
PubChem CID102642202
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene
SMILESC=CC(C)(CBr)CCOc1ccccc1OCC
InChIInChI=1S/C15H21BrO2/c1-4-15(3,12-16)10-11-18-14-9-7-6-8-13(14)17-5-2/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyKIAGZLYDPXGQDZ-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[2-(2-ethoxyphenoxy)ethyl]-N-ethyl-2-methylbut-3-en-1-amine
CID 102640724
[4-(bromomethyl)-4-methylhex-5-enoxy]benzene
CID 102642192
4-(2-ethoxyphenoxy)-2,2-dimethylbutan-1-ol
CID 66024501
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
CID 64995079
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
1-[3-(bromomethyl)-3-methylhexoxy]-2-methoxybenzene
CID 66050883
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylpropan-2-amine
CID 55070885
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049
1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
CID 66050017
methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate
CID 106487877
1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene
CID 83153417
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylbutan-2-amine
CID 55088165

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene?
The IUPAC name of 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene (CID 102642202) is 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene.
What is the SMILES notation for 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene?
The canonical SMILES for 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene is C=CC(C)(CBr)CCOc1ccccc1OCC.
What is the InChIKey of 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene?
The InChIKey is KIAGZLYDPXGQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-4-15(3,12-16)10-11-18-14-9-7-6-8-13(14)17-5-2/h4,6-9H,1,5,10-12H2,2-3H3.
What are the key properties of 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene?
1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene has a molecular weight of 313.24 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene is sourced from PubChem (CID 102642202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).