(R)-4-Isopropylcyclohex-2-enone
PubChem CID: 642520
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| Compound Synonyms | 2158-59-0, (R)-4-Isopropylcyclohex-2-enone, l-Cryptone, (R)-(-)-Cryptone, H55SR1JVXM, 4-Isopropyl-2-cyclohexen-1-one, (R)-(-)-, 2-Cyclohexen-1-one, 4-(1-methylethyl)-, (4R)-, 2-Cyclohexen-1-one, 4-isopropyl-, (R)-(-)-, 2-Cyclohexen-1-one, 4-(1-methylethyl)-, (R)-, UNII-H55SR1JVXM, (4R)-4-(1-Methylethyl)-2-cyclohexen-1-one (~80% ee), SCHEMBL3986168, DTXSID10175935, (R)-4-isopropylcyclohex-2-en-1-one, (R)-(-)-4-isopropyl-2-cyclohexen-1-one, DB-310289, Q27279657 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC[C@H]CCC=O)C=C6))))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-propan-2-ylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AANMVENRNJYEMK-MRVPVSSYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.571 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.658 |
| Synonyms | (r)-4-isopropylcyclohex-2-enone, 4-isopropenylcyclohex-2-enone, cryptone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=CC |
| Compound Name | (R)-4-Isopropylcyclohex-2-enone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9035019999999998 |
| Inchi | InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3/t8-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=O)C=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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