(S)-Ethyl 2-methylbutanoate
PubChem CID: 6429107
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| Compound Synonyms | 10307-61-6, (S)-Ethyl 2-methylbutanoate, ethyl (2S)-2-methylbutanoate, D-ethyl 2-methylbutyrate, ethyl (s)-2-methylbutanoate, (2S)-2-Methyl-butanoic Acid Ethyl Ester, starbld0007599, SCHEMBL280605, (S)-(+)-ethyl 2-methylbutyrate, DTXSID101017671 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.9 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (2S)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCRBXQFHJMCTLF-LURJTMIESA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.697 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.409 |
| Compound Name | (S)-Ethyl 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5675593999999997 |
| Inchi | InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)OCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients