CAS 116193-72-7

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

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

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

6. Ec 418-170-3

7. Schembl7749699

8. Dtxsid70921955

9. Dtxsid301214940

10. Ex-a4792

11. Zinc39104778

12. 42031-28-7

13. A Mixture Of: Trans-2-(1-methylethyl)-1,3-dioxane-5-carboxylic Acid; Cis-2-(1-methylethyl)-1,3-dioxane-5-carboxylic Acid

14. Ft-0670498

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

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄O₄
Molecular Weight	174.19 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	174.08920892 g/mol
Monoisotopic Mass	174.08920892 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	158
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

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