Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
PubChem CID: 19802
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| Compound Synonyms | 3,7-dimethylocta-2,6-dienyl 3-methylbutanoate, Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, DTXSID50861729, Geranyl isovalerate, mixture of isomers, (Z)-3,7-dimethylocta-2,6-dienyl 3-methylbutanoate, 3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethylocta-2,6-dienyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOUKTGNMIRUIQN-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.998 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.761 |
| Compound Name | Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1289002 |
| Inchi | InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3 |
| Smiles | CC(C)CC(=O)OCC=C(C)CCC=C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients