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CAS 1256584-73-2
PharmaCompass
CAS 1256584-73-2
Also known as: 1256584-73-2, Schembl897783, Ruvgxzcqyveakq-uhfffaoysa-n, Cs-m1475, Mfcd22571222, Zinc95080137
Molecular Formula
C12H15IO2
Molecular Weight
318.154  g/mol
InChI Key
RUVGXZCQYVEAKQ-UHFFFAOYSA-N

1 2D Structure

CAS 1256584-73-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid
2.1.2 InChI
InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
2.1.3 InChI Key
RUVGXZCQYVEAKQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=C(C=C(C=C1)C(C)(C)C(=O)O)I
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1256584-73-2

2. Schembl897783

3. Ruvgxzcqyveakq-uhfffaoysa-n

4. Cs-m1475

5. Mfcd22571222

6. Zinc95080137

7. Akos030573302

8. Acn-052671

9. Ak607733

10. Kb-66847

11. Ft-0701229

12. Benzeneacetic Acid, 4-ethyl-3-iodo-alpha,alpha-dimethyl-

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 318.154 g/mol
Molecular Formula C12H15IO2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass318.012 g/mol
Monoisotopic Mass318.012 g/mol
Topological Polar Surface Area37.3 A^2
Heavy Atom Count15
Formal Charge0
Complexity238
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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