1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-methylpropyl)oxane-2,6-dione

2.1.2 InChI

InChI=1S/C9H14O3/c1-6(2)3-7-4-8(10)12-9(11)5-7/h6-7H,3-5H2,1-2H3

2.1.3 InChI Key

XLSGYCWYKZCYCK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC1CC(=O)OC(=O)C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 185815-59-2

2. 4-isobutyldihydro-2h-pyran-2,6(3h)-dione

3. 4-(2-methylpropyl)oxane-2,6-dione

4. 2h-pyran-2,6(3h)-dione, Dihydro-4-(2-methylpropyl)-

5. 3-isobutyl Glutaric Anhydride

6. 3-isobutyl-glutaric Anhydride

7. Schembl338034

8. 3-isobutylglutaric Acid Anhydride

9. Amy3881

10. Dtxsid30467187

11. Act12389

12. Mfcd27946568

13. Akos023203260

14. Zinc100051430

15. Ds-7390

16. Da-34845

17. Cs-0154236

18. Ft-0715509

19. C73571

20. A880702

21. 4-(2-methylpropyl)tetrahydropyran-2,6-dione (3-isobutylglutaric Anhydride)

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄O₃
Molecular Weight	170.21 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	170.094294304 g/mol
Monoisotopic Mass	170.094294304 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	180
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 185815-59-2