1-Oxaspiro[2.5]octane, 5,5-dimethyl-4-(3-methyl-1,3-butadienyl)-
PubChem CID: 5362888
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| Compound Synonyms | HQWBEAAZOBOEBO-VOTSOKGWSA-N, 1-Oxaspiro[2.5]octane, 5,5-dimethyl-4-(3-methyl-1,3-butadienyl)-, 5,5-Dimethyl-4-[(1E)-3-methyl-1,3-butadienyl]-1-oxaspiro[2.5]octane # |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C14H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQWBEAAZOBOEBO-VOTSOKGWSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.81 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.972 |
| Compound Name | 1-Oxaspiro[2.5]octane, 5,5-dimethyl-4-(3-methyl-1,3-butadienyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.582839799999999 |
| Inchi | InChI=1S/C14H22O/c1-11(2)6-7-12-13(3,4)8-5-9-14(12)10-15-14/h6-7,12H,1,5,8-10H2,2-4H3/b7-6+ |
| Smiles | CC(=C)/C=C/C1C(CCCC12CO2)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients