1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene
PubChem CID: 524198
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| Compound Synonyms | 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene, thuja-2,4(10)-diene, 36262-09-6, Bicyclo[3.1.0]hex-2-ene, 4-methylene-1-(1-methylethyl)-, Dehydrosabinene, 2,4(10)-Thujadiene, LBVRQJWOZIMWNY-UHFFFAOYSA-N, DTXSID701037326, 4-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene, BICYCLO[3.1.0]HEX-2-ENE,4-METHYLENE-1-(1-METHYLETHYL)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC12 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CCCC=CC=C)C5C6))))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hex-2-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | C=C1C=CC2CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBVRQJWOZIMWNY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.539 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.357 |
| Synonyms | 2.4(10)-thujadiene, dehydrosabinene, thuja- 2,4(10)-diene, thuja-2,4(10)-diene, thuja-2,4(10)-tiene, thuja-2,4-(10)-diene |
| Esol Class | Soluble |
| Functional Groups | C=C1C=CCC1 |
| Compound Name | 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5087764 |
| Inchi | InChI=1S/C10H14/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7,9H,3,6H2,1-2H3 |
| Smiles | CC(C)C12CC1C(=C)C=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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