CAS 149105-26-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

2.1.2 InChI

InChI=1S/C19H30O3/c1-14(2)13-22-18(20)19(5,6)10-7-11-21-17-12-15(3)8-9-16(17)4/h8-9,12,14H,7,10-11,13H2,1-6H3

2.1.3 InChI Key

REPYTKNMHNVOPH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OCC(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 149105-26-0

2. Isobutyl 2,2-dimethyl-5-(2,5-xylyloxy)valerate

3. 2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

4. Gemfibrozil Isobutyl Ester

5. Dtxsid20576919

6. Zinc21298080

7. Akos015890678

8. Ac-19610

9. Ft-0653809

10. 105i260

11. 2,2-dimethyl-5-(2,5-xylyloxy) Valeric Isobutyl Ester

12. Isobutyl5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₀O₃
Molecular Weight	306.4 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	306.21949481 g/mol
Monoisotopic Mass	306.21949481 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	336
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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