4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone
PubChem CID: 442916
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| Compound Synonyms | 26932-05-8, 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone, 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone, 3-PRENYL-4-HYDROXYACETOPHENONE, 4'-Hydroxy-3'-prenylacetophenone, 35816-89-8, Ethanone, 1-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-, 1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one, Spectrum_000164, 4-Acetyl-2-prenylphenol, Spectrum2_000589, Spectrum3_000661, Spectrum4_001153, Spectrum4_001679, Spectrum5_000617, Compound NP-005012, BSPBio_002321, KBioGR_001725, KBioGR_002237, KBioSS_000644, MLS000863627, SPBio_000438, CHEMBL500601, MEGxp0_001374, SCHEMBL4120403, ACon1_000279, KBio2_000644, KBio2_003212, KBio2_005780, KBio3_001541, DTXSID20957209, 4-H-3-(MB)AP, CHEBI:228382, HMS2269F15, BBA93205, CCG-38512, AKOS022647992, NCGC00178706-01, NCGC00178706-02, SMR000440758, 1-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethanone, BRD-K14262397-001-02-2, BRD-K14262397-001-03-0, 1-(4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)ethanone, 1-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]ethanone, 9CI |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P42858, Q9Y6L6, Q9NPD5 |
| Iupac Name | 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Target Id | NPT1197 |
| Xlogp | 3.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C13H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJAPFSSVKIZTMR-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.161 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.672 |
| Synonyms | 1-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]ethanone, 9ci, 4'-HYDROXY-3',5'-dimethyl-acetophenone, 4'-Hydroxy-3',5'-dimethylacetophenone, 4'-Hydroxy-3'-prenylacetophenone, 4-Acetyl-2-prenylphenol, 4-H-3-(MB)AP, 4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone |
| Compound Name | 4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.2078678 |
| Inchi | InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all