ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate

C20H27BrO4 — CID 54571467

IUPACethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(Br)Oc1ccccc1C1CCCCC1
InChIInChI=1S/C20H27BrO4/c1-4-24-19(23)20(2,3)17(22)18(21)25-16-13-9-8-12-15(16)14-10-6-5-7-11-14/h8-9,12-14,18H,4-7,10-11H2,1-3H3
InChIKeyZXOMSEMJAFVOPI-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.99
Rot. Bonds7

About ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate

ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate (PubChem CID 54571467) has the molecular formula C20H27BrO4 and a molecular weight of 411.34 g/mol. Its IUPAC name is ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate
PubChem CID54571467
Molecular FormulaC20H27BrO4
Molecular Weight411.34 g/mol
Exact Mass410.11
IUPAC Nameethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(Br)Oc1ccccc1C1CCCCC1
InChIInChI=1S/C20H27BrO4/c1-4-24-19(23)20(2,3)17(22)18(21)25-16-13-9-8-12-15(16)14-10-6-5-7-11-14/h8-9,12-14,18H,4-7,10-11H2,1-3H3
InChIKeyZXOMSEMJAFVOPI-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
CID 54093531
4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
CID 20538631
(2-cyclohexylphenyl) N-tert-butylcarbamate
CID 174539940
bis(2-cyclohexylphenyl) nonanedioate
CID 144725019
ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
CID 63250503
(2-cyclohexylphenyl) pentyl carbonate
CID 154072254
ethyl 2-cyclobutylbenzoate
CID 106942755
1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
CID 21326042
bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate
CID 57146278
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
(2-cyclobutylphenyl) acetate
CID 176943294
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate (CID 54571467) is ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)C(Br)Oc1ccccc1C1CCCCC1.
What is the InChIKey of ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is ZXOMSEMJAFVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrO4/c1-4-24-19(23)20(2,3)17(22)18(21)25-16-13-9-8-12-15(16)14-10-6-5-7-11-14/h8-9,12-14,18H,4-7,10-11H2,1-3H3.
What are the key properties of ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate?
ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 411.34 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 54571467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).