2,4-Dihydroxy-3,3-dimethylbutanoic acid
PubChem CID: 848
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| Compound Synonyms | 2,4-dihydroxy-3,3-dimethylbutanoic acid, 470-29-1, (S)-2,4-Dihydroxy-3,3-dimethylbutanoic acid, CHEBI:14737, dl-pantoic acid, 2,4-DIHYDROXY-3,3-DIMETHYLBUTANOICACID, SCHEMBL213981, DTXSID70861968, AKOS006378212, SB47769, FD158970, NS00040575, EN300-296410, L024109, Q2396216 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dihydroxy-3,3-dimethylbutanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C6H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTOIIPJYVQJATP-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2,4-Dihydroxy-3,3-dimethylbutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.074 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 148.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 148.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3589795999999999 |
| Inchi | InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10) |
| Smiles | CC(C)(CO)C(C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients