3-methylbutyl (E)-hex-3-enoate
PubChem CID: 91746443
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| Compound Synonyms | NKKNXGRSBVQXTN-AATRIKPKSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl (E)-hex-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKKNXGRSBVQXTN-AATRIKPKSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.599 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.909 |
| Compound Name | 3-methylbutyl (E)-hex-3-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5428298 |
| Inchi | InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+ |
| Smiles | CC/C=C/CC(=O)OCCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients