4-((1E)-3-Hydroxy-1-propenyl)-2-(3-methyl-2-butenyl)phenol
PubChem CID: 6440309
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| Compound Synonyms | 4-((1E)-3-Hydroxy-1-propenyl)-2-(3-methyl-2-butenyl)phenol, 104358-48-7, CHEMBL252311, Phenol, 4-((1E)-3-hydroxy-1-propenyl)-2-(3-methyl-2-butenyl)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-3-hydroxyprop-1-enyl]-2-(3-methylbut-2-enyl)phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C14H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJHVAGVJXNRBBS-ONEGZZNKSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.091 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.986 |
| Compound Name | 4-((1E)-3-Hydroxy-1-propenyl)-2-(3-methyl-2-butenyl)phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2544351999999996 |
| Inchi | InChI=1S/C14H18O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-6,8,10,15-16H,7,9H2,1-2H3/b4-3+ |
| Smiles | CC(=CCC1=C(C=CC(=C1)/C=C/CO)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:npass_chem_all