3-methylbutyl (2R)-2-methylbutanoate
PubChem CID: 76971301
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-methylbutyl (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGIRHYHLQKDEPP-SECBINFHSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.976 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.42 |
| Compound Name | 3-methylbutyl (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5280616 |
| Inchi | InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OCCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients