(E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
PubChem CID: 10220553
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| Compound Synonyms | CHEMBL252116, SCHEMBL18265483 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVHWAXVDBZHERR-SNAWJCMRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.457 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.07 |
| Compound Name | (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5234630666666664 |
| Inchi | InChI=1S/C15H20O3/c1-12(2)8-10-18-14-7-6-13(5-4-9-16)11-15(14)17-3/h4-8,11,16H,9-10H2,1-3H3/b5-4+ |
| Smiles | CC(=CCOC1=C(C=C(C=C1)/C=C/CO)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all