butyl 2-(2-bromo-4-methylphenoxy)acetate

C13H17BrO3 — CID 54940989

IUPACbutyl 2-(2-bromo-4-methylphenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C13H17BrO3/c1-3-4-7-16-13(15)9-17-12-6-5-10(2)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyQKMKKROOPVQFGI-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.48
Rot. Bonds6

About butyl 2-(2-bromo-4-methylphenoxy)acetate

butyl 2-(2-bromo-4-methylphenoxy)acetate (PubChem CID 54940989) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is butyl 2-(2-bromo-4-methylphenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(2-bromo-4-methylphenoxy)acetate
PubChem CID54940989
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namebutyl 2-(2-bromo-4-methylphenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C13H17BrO3/c1-3-4-7-16-13(15)9-17-12-6-5-10(2)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyQKMKKROOPVQFGI-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-bromo-4-methoxyphenoxy)acetate
CID 113443363
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-4-pentoxybenzohydrazide
CID 4935351
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
(2-bromo-4-methylphenyl) 4-hexoxybenzoate
CID 23011402
2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide
CID 17138101

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-bromo-4-methylphenoxy)acetate?
The IUPAC name of butyl 2-(2-bromo-4-methylphenoxy)acetate (CID 54940989) is butyl 2-(2-bromo-4-methylphenoxy)acetate.
What is the SMILES notation for butyl 2-(2-bromo-4-methylphenoxy)acetate?
The canonical SMILES for butyl 2-(2-bromo-4-methylphenoxy)acetate is CCCCOC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of butyl 2-(2-bromo-4-methylphenoxy)acetate?
The InChIKey is QKMKKROOPVQFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-4-7-16-13(15)9-17-12-6-5-10(2)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-(2-bromo-4-methylphenoxy)acetate?
butyl 2-(2-bromo-4-methylphenoxy)acetate has a molecular weight of 301.18 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-bromo-4-methylphenoxy)acetate is sourced from PubChem (CID 54940989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).