3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid
PubChem CID: 12566215
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid, 3-hydroxy-3-methoxycarbonylpentanedioic acid, 26163-65-5, 6-Methyl citrate, 2-HPTCA-ME cpd, Compound NP-019913, CHEMBL235362, SCHEMBL2744420, 2-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Methyl Ester, CHEBI:167716, AKOS040738142, methyl 3-carboxy-2-carboxymethyl-2-hydroxypropanoate |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-3-methoxycarbonylpentanedioic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C7H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCVBQXINVUFVCE-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | 0.115 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.386 |
| Compound Name | 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 206.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.15356999999999987 |
| Inchi | InChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11) |
| Smiles | COC(=O)C(CC(=O)O)(CC(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all