1-[5-Acetyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one
PubChem CID: 5320591
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| Compound Synonyms | 54963-42-7, DB-363176, 1-[5-ACETYL-2-HYDROXY-3-(3-METHYL-2-BUTENYL)PHENYL]-3-METHYL-1-BUTANONE |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-acetyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IIPPDPOVKMGPAU-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.216 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.466 |
| Compound Name | 1-[5-Acetyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3918279714285715 |
| Inchi | InChI=1S/C18H24O3/c1-11(2)6-7-14-9-15(13(5)19)10-16(18(14)21)17(20)8-12(3)4/h6,9-10,12,21H,7-8H2,1-5H3 |
| Smiles | CC(C)CC(=O)C1=CC(=CC(=C1O)CC=C(C)C)C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients