Methyl 3-hydroxybutyrate
PubChem CID: 15146
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| Compound Synonyms | Methyl 3-hydroxybutyrate, Methyl 3-hydroxybutanoate, 1487-49-6, Butanoic acid, 3-hydroxy-, methyl ester, Methyl-3-hydroxybutyrate, BUTYRIC ACID, 3-HYDROXY-, METHYL ESTER, EINECS 216-068-1, UNII-S36O46U3EA, Methyl .beta.-hydroxybutyrate, methyl (RS)-3-hydroxybutyrate, S36O46U3EA, (+/-)-Methyl 3-hydroxybutanoate, formyl 3-hydroxy-butanoate, CH3CH(OH)CH2C(O)OCH3, LDLDJEAVRNAEBW-UHFFFAOYSA-, DTXSID70862677, 3-hydroxybutyric acid methyl ester, MFCD00129999, .beta.-Hydroxybutyric acid, methyl ester, WE(1:0/4:0(3OH)), FEMA NO. 4450, (+/-)-, (S)-Methyl3-Hydroxybutanoate, (R)-3-hydroxybutyric acid methyl ester, Butyric acid, 3-hydroxy-, methyl ester (6CI,7CI,8CI), (+/-)-Methyl 3-hydroxybutanoate, 3-Hydroxybutyric acid methyl ester, Methyl (RS)-3-hydroxybutyrate, Methyl 3-hydroxybutanoate, Methyl beta-hydroxybutyrate, Methyl3-hydroxybutanoate, Methyl beta-hydroxybutyrate, Methyl 3-hydroxy-butanoate, SCHEMBL53570, DTXCID70811408, CHEBI:173462, Methyl 3-hydroxybutyrate, >=95%, BCP12973, 3-Hydroxybutanoic acid, Methyl ester, LMFA07010513, AKOS009156905, beta-Hydroxybutyric acid, methyl ester, SB44701, AS-19993, SY018984, SY018985, SY316314, DS-002517, A7792, CS-0161084, Methyl 3-hydroxybutyrate, >=95.0% (GC), NS00045478, EN300-95930, SR-01000945004, SR-01000945004-1, Q27288521, (R)-methyl 3-hydroxybutanoate,methyl R-3-hydroxybutanoate, 216-068-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCO)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | Methyl 3-hydroxybutyrate belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Thus, methyl 3-hydroxybutyrate is considered to be a fatty ester lipid molecule. Methyl 3-hydroxybutyrate is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl 3-hydroxybutyrate has a mild and apple taste. |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxybutanoate |
| Prediction Hob | 1.0 |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDLDJEAVRNAEBW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 3.0 |
| Synonyms | Methyl 3-hydroxybutyric acid, Methyl-b-hydroxybutyrate, Methyl-b-hydroxybutyric acid, Methyl-beta-hydroxybutyric acid, Methyl-β-hydroxybutyrate, Methyl-β-hydroxybutyric acid, methyl 3-hydroxybutanoate, methyl 3-hydroxybutyrate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxybutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 118.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.24841839999999987 |
| Inchi | InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3 |
| Smiles | CC(CC(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta hydroxy acids and derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410 - 3. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698278 - 4. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 5. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603 - 6. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 7. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 8. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 9. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 10. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700415