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2D Structure
Also known as: 88755-39-9, Chembl2000337, Runx1/eto tetramerization-in-1, Nsc162496, Schembl16211954, Dtxsid40864143
Molecular Formula
C18H14O7
Molecular Weight
342.3  g/mol
InChI Key
PPEBBOHQEAQKSW-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
2.1.2 InChI
InChI=1S/C18H14O7/c19-13(11-2-4-15-17(6-11)25-9-23-15)7-12(18(20)21)10-1-3-14-16(5-10)24-8-22-14/h1-6,12H,7-9H2,(H,20,21)
2.1.3 InChI Key
PPEBBOHQEAQKSW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C(CC(=O)C3=CC4=C(C=C3)OCO4)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 88755-39-9

2. Chembl2000337

3. Runx1/eto Tetramerization-in-1

4. Nsc162496

5. Schembl16211954

6. Dtxsid40864143

7. Bdbm50392853

8. 2,3]dioxol-5-yl)-4-oxobutanoic Acid

9. Nsc-162496

10. Hy-151411

11. Cs-0611487

12. Ft-0627100

13. A937131

14. Butanoic Acid,4-bis[1,3-benzodioxol-5-yl]-4-oxo-

15. 2,4-bis(2h-1,3-benzodioxol-5-yl)-4-oxobutanoic Acid

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 342.3 g/mol
Molecular Formula C18H14O7
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass342.07395278 g/mol
Monoisotopic Mass342.07395278 g/mol
Topological Polar Surface Area91.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1