Allethrolone
PubChem CID: 11083
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| Compound Synonyms | Allethrolone, 29605-88-7, Allethrolon, 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one, 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-, 551-45-1, Allethrolone (VAN), 4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one, EINECS 249-724-0, NSC 42192, (1)-2-Allyl-4-hydroxy-3-methylcyclopent-2-en-1-one, AI3-20047, 4-Hydroxy-3-methyl-2-(2-propenyl)-2-cyclopentene-1-one, DTXSID80885458, 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-, 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-, 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-, (+-)-, 4-hydroxy-3-methyl-2-(2-propenyl)-2-cyclopenten-1-one, 4-hydroxy-3-methyl-2-prop-2-enyl-cyclopent-2-en-1-one, SCHEMBL358422, 4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one, DTXCID901009701, NSC42192, NSC-42192, AKOS006272438, 2-allyl-3-methyl-4-hydroxy-2cyclopentenone, NS00052325, 2-allyl-3-methyl-4-hydroxy-2-cyclopentenone, 2-allyl-4-hydroxy-3-methyl-2-cyclopentenone, 2-allyl-4-hydroxy-3-methylcyclopent-2-enone, 3-allyl-2-metyl-1-hydroxy-2-cyclopenten-4-one, A819974, 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one #, hydroxy-3-methyl-2-(2-propenyl)-2-cyclopenten-1-one, 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one(R,S), 4-hydroxy-3-methyl-2-prop-2-enyl-1-cyclopent-2-enone, 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl- (VAN), 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-(VAN), 3-methyl-4-oxidanyl-2-prop-2-enyl-cyclopent-2-en-1-one, (RS)-3-methyl-2-(2-propenyl)-4-hydroxy-cyclopent-2-ene-1-one, (RS)-4-hydroxy-3-methyl-2-(2-propenyl)-cyclopent-2-ene-1-one, 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-(VAN) (8CI) |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C9H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZYVOZABVXLALY-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.424 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.318 |
| Compound Name | Allethrolone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9161965999999998 |
| Inchi | InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3 |
| Smiles | CC1=C(C(=O)CC1O)CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients