1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 3-(2-methylpropyl)pentanedioate

2.1.2 InChI

InChI=1S/C11H20O4/c1-8(2)5-9(6-10(12)14-3)7-11(13)15-4/h8-9H,5-7H2,1-4H3

2.1.3 InChI Key

ODBRTAKEAMTPKE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(CC(=O)OC)CC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

M7PN3QAU68

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 145328-03-6

2. M7pn3qau68

3. Dimethyl 3-(2-methylpropyl)pentanedioate

4. 1,5-dimethyl 3-(2-methylpropyl)pentanedioate

5. Pentanedioic Acid, 3-(2-methylpropyl)-, Dimethyl Ester

6. Unii-m7pn3qau68

7. Schembl4880767

8. 3-isobutylglutaric Acid Dimethyl Ester

9. Db-114336

10. D92809

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₀O₄
Molecular Weight	216.27 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	216.13615911 g/mol
Monoisotopic Mass	216.13615911 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	193
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 145328-03-6