1,2,3,4-Tetrahydro-3-isopropyl-5-methyl-1-oxonaphthalene
PubChem CID: 594594
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| Compound Synonyms | QACLRLKHDUWHTI-UHFFFAOYSA-N, 1,2,3,4-Tetrahydro-3-isopropyl-5-methyl-1-oxonaphthalene, 3-Isopropyl-5-methyl-3,4-dihydro-1(2H)-naphthalenone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CCCCC=O)ccC6)cC)ccc6)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-3-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O |
| Scaffold Graph Node Bond Level | O=C1CCCc2ccccc21 |
| Inchi Key | QACLRLKHDUWHTI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,2,3,4-tetrahydro-3-isopropyl-5-methyl-1-oxonaphthalene |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 1,2,3,4-Tetrahydro-3-isopropyl-5-methyl-1-oxonaphthalene |
| Exact Mass | 202.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 202.29 |
| 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 |
| Inchi | InChI=1S/C14H18O/c1-9(2)11-7-13-10(3)5-4-6-12(13)14(15)8-11/h4-6,9,11H,7-8H2,1-3H3 |
| Smiles | CC1=C2CC(CC(=O)C2=CC=C1)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965