Responsive image

Common name

dehydroacetic acid

IUPAC name

3-acetyl-2-hydroxy-6-methyl-4H-pyran-4-onealso3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-onealso3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione

SMILES

Cc1cc(=O)c(C(=O)C)c(O)o1

Compound class

Fungicide

Therapeutic area

Fungicide

Common name

dehydroacetic acid

IUPAC name

3-acetyl-2-hydroxy-6-methyl-4H-pyran-4-onealso3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-onealso3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione

SMILES

Cc1cc(=O)c(C(=O)C)c(O)o1

INCHI

InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,11H,1-2H3

FORMULA

C8H8O4

Responsive image

Common name

dehydroacetic acid

IUPAC name

3-acetyl-2-hydroxy-6-methyl-4H-pyran-4-onealso3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-onealso3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione

Molecular weight

168.147

clogP

1.646

clogS

-1.926

HBond Acceptor

4

HBond Donor

1

Total Polar
Surface Area

67.51

Number of Rings

1

Rotatable Bond

1

Drug ID Common name Structure CAS SMILE Frequency
FDBF00098 acetaldehyde Responsive image CC=O 0.0182
FDBF06934 4-hydroxy-6-methyl-1λ3-pyran-2(3H)-one Responsive image CC1=[O]C(=O)CC(=C1)O 0.0003
FDBF06936 6-methyl-2H-pyran-2,4(3H)-dione Responsive image O=C(C1)OC(C)=CC1=O 0.0003
3 , 1