4-(2,4-dimethylphenyl)-4-oxobutanoic acid

4-(2,4-dimethylphenyl)-4-oxobutanoic acid

CAS: 15880-03-2

Formula: C12H14O3

SMILES: CC1=CC(C)=C(C=C1)C(=O)CCC(O)=O

IUPAC: 4-(2,4-dimethylphenyl)-4-oxobutanoic acid

InChI: InChI=1S/C12H14O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)

Composition: C (69.89%), H (6.84%), O (23.27%)

Molar Mass: 206.241

Atom Count: 29

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	206.094294311
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	JYLUOTCHTVZCDL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.44
Topological Polar Surface Area	54.37
Polarizability	21.79
Ring Count	1
Rotatable Bond Count	4

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