2-Isopropylmalic acid
PubChem CID: 77
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| Compound Synonyms | 2-Isopropylmalic acid, 3237-44-3, 2-hydroxy-2-isopropylsuccinic acid, alpha-isopropylmalate, alpha-isopropylmalic acid, 2-hydroxy-2-propan-2-ylbutanedioic acid, 3-carboxy-3-hydroxyisocaproic acid, 2-Hydroxy-2-(1-methylethyl)butanedioic acid, 2-hydroxy-2-(propan-2-yl)butanedioic acid, A7T9UY4KVU, Malic acid, 2-isopropyl-, butanedioic acid, 2-hydroxy-2-(1-methylethyl), 3-hydroxy-4-methyl-3-carboxypentanoate, 2-isopropylmalate, 3-carboxy-3-hydroxy-4-methylpentanoate, alpha-IPM, 2-HYDROXY-2-ISOPROPYLSUCCINICACID, UNII-A7T9UY4KVU, bmse000982, bmse001025, SCHEMBL59972, 2-Isopropylmalic acid, 98%, .ALPHA.-ISOPROPYLMALATE, CHEBI:28635, DTXSID70863129, DTXSID201021196, HY-N9960, AKOS030570175, SB84200, beta-hydroxy-beta-carboxy-isocaproic acid, AS-81339, DA-60136, 3-carboxy-3-hydroxy-4-methylpentanoic acid, CS-0226996, NS00014675, F83120, Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-, Q15426256, CD7B7575-5C65-4347-9BAC-D899775FC34D |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2-propan-2-ylbutanedioic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C7H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BITYXLXUCSKTJS-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.361 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.581 |
| Compound Name | 2-Isopropylmalic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 176.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 176.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5548415999999999 |
| Inchi | InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) |
| Smiles | CC(C)C(CC(=O)O)(C(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients