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3- (4-Ethylbenzoyl) propionic acid

CAT: 0013-GTR19252106-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19252106-01Size:100 mg
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Description
3- (4-Ethylbenzoyl) propionic acid
CAS Number
49594-75-4
Smiles
CCC1=CC=C (C=C1) C (=O) CCC (O) =O
Molecular Formula
C12H14O3
Molecular Weight
206.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(4-Ethylphenyl)-4-oxobutanoic acid
CAS Number49594-75-4
PubChem CID316983
IUPAC Name4-(4-ethylphenyl)-4-oxobutanoic acid
Molecular FormulaC12H14O3
Molecular Weight206.24
XLogP2.4
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity227
SMILES
CCC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C12H14O3/c1-2-9-3-5-10(6-4-9)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKey
ZLHLIRYSBPOFQB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-Ethylphenyl)-4-oxobutanoic acid
CAS: 49594-75-4
CID: 316983
Formula: C12H14O3
MW: 206.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.24
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass206.094294304
Monoisotopic Mass206.094294304
Topological Polar Surface Area54.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity227
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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