Menthalactone, analytical standard
PubChem CID: 59824267
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| Compound Synonyms | Menthalactone, >=99%, SCHEMBL14026643, Menthalactone, analytical standard, AKOS040767119, 3,6-dimethyl-5,6,7,7a-tetrahydro-3H-benzofuran-2-one, 3,6-dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(3H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Deep Smiles | CCCC=CCC6)OC=O)C5C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1CC2=CCCCC2O1 |
| Inchi Key | NOSVNHVKMHWUAI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | menthalactone |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Menthalactone, analytical standard |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3 |
| Smiles | CC1CC=C2C(C(=O)OC2C1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343 - 2. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343 - 3. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343 - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343