Isostrebluslignanaldehyde
PubChem CID: 71580866
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| Compound Synonyms | isostrebluslignanaldehyde, (E)-3-(4-(2-hydroxy-4-prop-2-enylphenoxy)phenyl)prop-2-enal, (E)-3-[4-(2-hydroxy-4-prop-2-enylphenoxy)phenyl]prop-2-enal, CHEMBL2346746, (E)-3-[4-(4-allyl-2-hydroxy-phenoxy)phenyl]prop-2-enal |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-(2-hydroxy-4-prop-2-enylphenoxy)phenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEMPNLUEIYKHQQ-HWKANZROSA-N |
| Fcsp3 | 0.0555555555555555 |
| Logs | -4.401 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.511 |
| Compound Name | Isostrebluslignanaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.156359742857142 |
| Inchi | InChI=1S/C18H16O3/c1-2-4-15-8-11-18(17(20)13-15)21-16-9-6-14(7-10-16)5-3-12-19/h2-3,5-13,20H,1,4H2/b5-3+ |
| Smiles | C=CCC1=CC(=C(C=C1)OC2=CC=C(C=C2)/C=C/C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all