Ethyl 3-hydroxyoctanoate
PubChem CID: 110975
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| Compound Synonyms | Ethyl 3-hydroxyoctanoate, 7367-90-0, UNII-6RC31Z1JXT, 6RC31Z1JXT, Octanoic acid, 3-hydroxy-, ethyl ester, EINECS 230-919-4, FEMA NO. 4453, DTXSID80864046, (+/-)-ETHYL 3-HYDROXYOCTANOATE, ETHYL 3-HYDROXYOCTANOATE, (+/-)-, CAPRYLIC ACID, .BETA.-HYDROXY-, ETHYL ESTER, 3-Hydroxyoctanoic acid ethyl ester, Ethyl3-hydroxyoctanoate, SCHEMBL1242948, DTXCID50812599, Ethyl (+/-)-3-hydroxyoctanoate, LMFA05000657, MFCD00082952, AKOS008151896, SB84993, DB-000193, CS-0261565, NS00043794, EN300-79047, E89387, CAPRYLIC ACID, BETA-HYDROXY-, ETHYL ESTER, Q27265379, Z982131426, 230-919-4 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCC=O)OCC)))))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from various fruits, Flavouring agent [CCD] |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-hydroxyoctanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O3 |
| Inchi Key | VGWUJHSTGYCXQQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | Ethyl (±)-3-hydroxyoctanoate, Ethyl 3-hydroxycaprylate, Ethyl 3-hydroxyoctanoate, Ethyl (±)-3-hydroxyoctanoic acid, ethyl 3-hydroxyoctanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Ethyl 3-hydroxyoctanoate |
| Kingdom | Organic compounds |
| Exact Mass | 188.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.26 |
| 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 |
| Inchi | InChI=1S/C10H20O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h9,11H,3-8H2,1-2H3 |
| Smiles | CCCCCC(CC(=O)OCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 2. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686 - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933