CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 129.01 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 160.17 g/mol |
|---|---|
| XLogP3 | 0.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 160.07355886 g/mol |
| Monoisotopic Mass | 160.07355886 g/mol |
| Topological Polar Surface Area | 74.6 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 153 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-methyladipic acid is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate.