4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

CAS: 54557-81-2

Formula: C12H12O5

SMILES: OC(=O)CCC(=O)C1=CC2=C(OCCO2)C=C1

IUPAC: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

InChI: InChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)

Composition: C (61.02%), H (5.12%), O (33.86%)

Molar Mass: 236.223

Atom Count: 29

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	236.068473486
Formal Charge	0
FSP3	0.33
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	LMDXEMFSAHAGGP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	58.31
Topological Polar Surface Area	72.83
Polarizability	22.65
Ring Count	2
Rotatable Bond Count	4

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