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Also known as: 145328-03-6, M7pn3qau68, Dimethyl 3-(2-methylpropyl)pentanedioate, 1,5-dimethyl 3-(2-methylpropyl)pentanedioate, Pentanedioic acid, 3-(2-methylpropyl)-, dimethyl ester, Unii-m7pn3qau68
Molecular Formula
C11H20O4
Molecular Weight
216.27  g/mol
InChI Key
ODBRTAKEAMTPKE-UHFFFAOYSA-N
FDA UNII
M7PN3QAU68

CAS 145328-03-6
1 2D Structure

CAS 145328-03-6

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 Weight 216.27 g/mol
Molecular Formula C11H20O4
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass216.13615911 g/mol
Monoisotopic Mass216.13615911 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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