Carvotanacetone
PubChem CID: 6432475
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| Compound Synonyms | Carvotanacetone, 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethyl)-, (S)-, (5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one, p-Menth-6-en-2-one, (S)-(+)-, 499-71-8, (+)-Carvotanacetone, Carvotanacetone, (+)-, SCHEMBL11902533, CHEBI:171922, WPGPCDVQHXOMQP-VIFPVBQESA-N, (A+/-)-p-menth-6-en-2-one |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | CC[C@H]CC=CC=O)C6))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPGPCDVQHXOMQP-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.32 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.961 |
| Synonyms | Carvotanacetone, canrotanacetone, carvotanace- tone, carvotanacetone, carvotancetone |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O |
| Compound Name | Carvotanacetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2928694 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1=O)C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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