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2-[4- (2-Methylpropenyl) phenyl]propionic acid

CAT: 0926-FM25939-01Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-FM25939-01Size:0.1 g
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CAS Number
75625-99-9
Synonyms
2-{[4- (2-Methyl-1-propenyl) phenyl]}propionic acid
MDL Number
MFCD01722733
Smiles
CC (C1=CC=C (C=C1) C=C (C) C) C (=O) O
Molecular Formula
C13H16O2
Molecular Weight
204.26 g/mol
Controlled
No

Chemical Information

alpha-Methyl-4-(2-methyl-1-propen-1-yl)benzeneacetic acid

structure given in first source

CAS Number75625-99-9
PubChem CID156356
IUPAC Name2-[4-(2-methylprop-1-enyl)phenyl]propanoic acid
Molecular FormulaC13H16O2
Molecular Weight204.26
XLogP3.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity243
SMILES
CC(C1=CC=C(C=C1)C=C(C)C)C(=O)O
InChI
InChI=1S/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-8,10H,1-3H3,(H,14,15)
InChIKey
WYUJTWQSJJRVIG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alpha-Methyl-4-(2-methyl-1-propen-1-yl)benzeneacetic acid
CAS: 75625-99-9
CID: 156356
Formula: C13H16O2
MW: 204.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.26
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass204.115029749
Monoisotopic Mass204.115029749
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity243
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-M325929-50MG2-[4-(2-Methylpropenyl)phenyl]propionic Acid
282832-012-[4- (2-Methylpropenyl) phenyl]propionic acid
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