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CAS 116193-72-7
PharmaCompass
  • Chemistry
CAS 116193-72-7
Also known as: 116193-72-7, 2-isopropyl-1,3-dioxane-5-carboxylic acid, 2-(2-propyl)-1,3-dioxane-5-carboxylic acid, 1,3-dioxane-5-carboxylicacid, 2-(1-methylethyl)-, 1,3-dioxane-5-carboxylic acid, 2-(1-methylethyl)-, cis-, Acmc-20mlyp
Molecular Formula
C8H14O4
Molecular Weight
174.196  g/mol
InChI Key
LAMFNZWIXHJCMW-UHFFFAOYSA-N

1 2D Structure

CAS 116193-72-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-propan-2-yl-1,3-dioxane-5-carboxylic acid
2.1.2 InChI
InChI=1S/C8H14O4/c1-5(2)8-11-3-6(4-12-8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
2.1.3 InChI Key
LAMFNZWIXHJCMW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)C1OCC(CO1)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 116193-72-7

2. 2-isopropyl-1,3-dioxane-5-carboxylic Acid

3. 2-(2-propyl)-1,3-dioxane-5-carboxylic Acid

4. 1,3-dioxane-5-carboxylicacid, 2-(1-methylethyl)-

5. 1,3-dioxane-5-carboxylic Acid, 2-(1-methylethyl)-, Cis-

6. Acmc-20mlyp

7. Schembl7749699

8. Ctk0h3032

9. Ctk1c8685

10. Zinc39104778

11. Akos027395611

12. Ak434309

13. He037305

14. He037308

15. He116150

16. Ft-0670498

17. 2-(propan-2-yl)-1,3-dioxane-5-carboxylic Acid

18. 2-(1-methylethyl)-1,3-dioxane-5-carboxylic Acid

19. 1,3-dioxane-5-carboxylic Acid, 2-(1-methylethyl)-

20. 42031-29-8

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 174.196 g/mol
Molecular Formula C8H14O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass174.089 g/mol
Monoisotopic Mass174.089 g/mol
Topological Polar Surface Area55.8 A^2
Heavy Atom Count12
Formal Charge0
Complexity158
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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