(+)-3-Carene, 10-(acetylmethyl)-
PubChem CID: 561019
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| Compound Synonyms | (+)-3-Carene, 10-(acetylmethyl)-, IGPRYTURJRKOCT-UHFFFAOYSA-N, 10-(acetylmethyl)-(+)-3-carene, 4-(7,7-Dimethylbicyclo[4.1.0]hept-3-en-3-yl)-2-butanone # |
|---|---|
| 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 | C1CCC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | CC=O)CCC=CCCCC6)C3C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl)butan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=CCC2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGPRYTURJRKOCT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.597 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.254 |
| Synonyms | (+)-3-carene 10-(acetylmethyl)-, 10-(acetylmethyl)-3-carene+ |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | (+)-3-Carene, 10-(acetylmethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3101724 |
| Inchi | InChI=1S/C13H20O/c1-9(14)4-5-10-6-7-11-12(8-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3 |
| Smiles | CC(=O)CCC1=CCC2C(C1)C2(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678 - 4. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698490