1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C12H16O3/c1-12(2,11(14)15)10-5-3-9(4-6-10)7-8-13/h3-6,13H,7-8H2,1-2H3,(H,14,15)

2.1.3 InChI Key

CHSAZBMOBSHGFV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C1=CC=C(C=C1)CCO)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 552301-45-8

2. C12h16o3

3. 2-[4-(2-hydroxyethyl)phenyl]-2-methylpropanoic Acid

4. Schembl992215

5. Dtxsid001235060

6. Amy16464

7. Ac-29253

8. F13310

9. A870250

10. 2-(4-(2-hydroxyethyl)phenyl)-2-methylpropanoicacid

11. 4-(2-hydroxyethyl)-alpha,alpha-dimethylbenzeneacetic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₃
Molecular Weight	208.25 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	57.5
Heavy Atom Count	15
Formal Charge	0
Complexity	215
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 552301-45-8