Ethyl 3-hydroxytridecanoate
PubChem CID: 575914
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| Compound Synonyms | Ethyl 3-hydroxytridecanoate, Tridecanoic acid, 3-hydroxy-, ethyl ester, 107141-15-1, CHEBI:87428, DTXSID70341811, 3-hydroxy-tridecanoic acid ethyl ester, ethyl 3-hydroxy tridecanoate, Ethyl 3-hydroxytridecanoate #, SCHEMBL7600154, DTXCID90292891, Q27159618 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 192.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-hydroxytridecanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C15H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOFDGMSAUOHYLH-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Ethyl 3-hydroxytridecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 258.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.633292399999999 |
| Inchi | InChI=1S/C15H30O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h14,16H,3-13H2,1-2H3 |
| Smiles | CCCCCCCCCCC(CC(=O)OCC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients