ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate

C14H17BrO4 — CID 113369782

IUPACethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C14H17BrO4/c1-4-18-13(17)14(2,3)12(16)9-19-11-7-5-6-10(15)8-11/h5-8H,4,9H2,1-3H3
InChIKeyQJVKDPLGYJGIJC-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.99
Rot. Bonds6

About ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate

ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate (PubChem CID 113369782) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
PubChem CID113369782
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C14H17BrO4/c1-4-18-13(17)14(2,3)12(16)9-19-11-7-5-6-10(15)8-11/h5-8H,4,9H2,1-3H3
InChIKeyQJVKDPLGYJGIJC-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
CID 71192794
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid
CID 103974417
2-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110128
ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107659444
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
[2-(tert-butylamino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694703
1-bromo-3-ethoxybenzene;ethane
CID 143900364
sodium 2-(3-bromophenoxy)acetate
CID 19205570
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59017839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate (CID 113369782) is ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)COc1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is QJVKDPLGYJGIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-18-13(17)14(2,3)12(16)9-19-11-7-5-6-10(15)8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate?
ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 329.19 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 113369782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).