Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate

C15H20O3CAS 101498-88-8248.32 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C15H20O3
Molar mass
248.32 g/mol
Exact mass
248.1412 Da
logP
3.12Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
101498-88-8
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C
InChIKey
AEGOOHDAUMBYHG-UHFFFAOYSA-N
InChI
InChI=1S/C15H20O3/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3

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Work with Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-073 % similar 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-367 % similar Ethyl benzoylacetate94-02-066 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-465 % similar Ethyl 3-(4-bromophenyl)-3-oxopropanoate26510-95-265 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-265 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-663 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-0 Carabron1748-81-8 Parthenolide20554-84-1 Amiloxate71617-10-2 Atractylenolide III73030-71-4

Elsewhere

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