6-Allyl-4-(3-methylbut-2-enyl)-1,3-benzodioxol-5-ol
PubChem CID: 16729374
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| Compound Synonyms | 6-allyl-4-(3-methylbut-2-enyl)-1,3-benzodioxol-5-ol, 4-allyl-2-(3-methylbut-2-enyl)-1,6-methylenedioxybenzene-3-ol, 1,3-Benzodioxole, 5-hydroxy-4-(3-methyl-2-butenyl)-6-(2-propenyl)- |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHPLUDNHMHNHNE-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.157 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.336 |
| Compound Name | 6-Allyl-4-(3-methylbut-2-enyl)-1,3-benzodioxol-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.109163866666666 |
| Inchi | InChI=1S/C15H18O3/c1-4-5-11-8-13-15(18-9-17-13)12(14(11)16)7-6-10(2)3/h4,6,8,16H,1,5,7,9H2,2-3H3 |
| Smiles | CC(=CCC1=C(C(=CC2=C1OCO2)CC=C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients