1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]ethanone
PubChem CID: 10957682
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| Compound Synonyms | CHEMBL255247 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUUWWSKCOZFPAB-MDWZMJQESA-N |
| Fcsp3 | 0.3888888888888889 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4721113818181815 |
| Inchi | InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-17-11-15(20)10-16(21)18(17)14(4)19/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+ |
| Smiles | CC(=CCC/C(=C/COC1=CC(=CC(=C1C(=O)C)O)O)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients