4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

CAS: 31914-19-9

Formula: C13H16O6

SMILES: COC1=CC(OC)=C(C=C1OC)C(=O)CCC(O)=O

IUPAC: 4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

InChI: InChI=1S/C13H16O6/c1-17-10-7-12(19-3)11(18-2)6-8(10)9(14)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)

Composition: C (58.20%), H (6.01%), O (35.78%)

Molar Mass: 268.265

Atom Count: 35

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	268.094688235
Formal Charge	0
FSP3	0.38
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
InChIKey	MCVJECHMYXGLIU-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	66.74
Topological Polar Surface Area	82.06
Polarizability	25.92
Ring Count	1
Rotatable Bond Count	7

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