Methyl 3-hydroxyhexanoate
PubChem CID: 519845
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| Compound Synonyms | Methyl 3-hydroxyhexanoate, 21188-58-9, Methyl 3-hydroxycaproate, Hexanoic acid, 3-hydroxy-, methyl ester, 3-hydroxyhexanoic acid methyl ester, FEMA No. 3508, 8H646ZUC4E, Methyl beta-hydroxycaproate, Methyl beta-hydroxyhexanoate, UNII-8H646ZUC4E, PINEAPPLE HYDROXYHEXANOATE, FEMA 3508, EINECS 244-261-0, DTXSID80864980, METHYL .BETA.-HYDROXYCAPROATE, METHYL .BETA.-HYDROXYHEXANOATE, METHYL 3-HYDROXYHEXANOATE [FHFI], (+/-)-METHYL 3-HYDROXYHEXANOATE, METHYL 3-HYDROXYHEXANOATE, (+/-)-, Methyl3-hydroxycaproate, Methyl-b-hydroxyhexanoate, Methyl-I2-hydroxyhexanoate, Methyl-beta-hydroxyhexanoate, Methyl-b-hydroxyhexanoic acid, Methyl 3-hydroxyhexanoic acid, Methyl-I2-hydroxyhexanoic acid, SCHEMBL1171425, Methyl-beta-hydroxyhexanoic acid, DTXCID80813438, CHEBI:173244, Methyl (+/-)-3-hydroxyhexanoate, BCP24425, MFCD00083583, AKOS015842809, Hexanoic acid,3-hydroxy-,methyl ester, Methyl (A+-)-3-hydroxyhexanoic acid, Methyl 3-hydroxyhexanoate, >=97%, FG, AS-58404, PD078192, DB-308403, HY-116632, CS-0066118, NS00050982, Methyl 3-hydroxyhexanoate, analytical standard, E75830, EN300-1845972, Q27270468, 244-261-0 |
|---|---|
| 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 | CCCCCC=O)OC))))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | Methyl (±)-3-hydroxyhexanoate 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. Methyl (±)-3-hydroxyhexanoate is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl (±)-3-hydroxyhexanoate has a sweet, fruity, and juicy taste. |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxyhexanoate |
| Prediction Hob | 1.0 |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACCRBMDJCPPJDX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Methyl (±)-3-hydroxyhexanoic acid, FEMA 3508, Hexanoic acid, 3-hydroxy-, methyl ester, Methyl 3-hydroxycaproate, Methyl 3-hydroxyhexanoate, Methyl 3-hydroxyhexanoic acid, Methyl-b-hydroxyhexanoate, Methyl-b-hydroxyhexanoic acid, Methyl-beta-hydroxyhexanoic acid, Methyl-β-hydroxyhexanoate, Methyl-β-hydroxyhexanoic acid, methyl 3-hydroxyhexanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxyhexanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 146.18 |
| 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 | -0.8447532 |
| Inchi | InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 |
| Smiles | CCCC(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 Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 4. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603 - 5. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933