2-Propen-1-ol, 3-(7-methoxy-1,3-benzodioxol-5-yl)-, (2E)-
PubChem CID: 12594266
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| Compound Synonyms | 69618-94-6, 2-Propen-1-ol, 3-(7-methoxy-1,3-benzodioxol-5-yl)-, (2E)-, Compound NP-017381, DTXSID701215526, HY-N10815, AKOS040734496, DA-61084, CS-0636630, (2E)-3-(7-Methoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSGMKFMIYYKIKX-NSCUHMNNSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.801 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.65 |
| Compound Name | 2-Propen-1-ol, 3-(7-methoxy-1,3-benzodioxol-5-yl)-, (2E)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1487205999999994 |
| Inchi | InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2+ |
| Smiles | COC1=CC(=CC2=C1OCO2)/C=C/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients