Bornylene
PubChem CID: 10047
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| Compound Synonyms | Bornylene, 2-Bornene, 464-17-5, 1,7,7-Trimethylnorbornene, 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-ENE, 1,7,7-Trimethyl-2-norbornene, F7WB27RKZC, 1,7,7-Trimethylbicyclo(2.2.1)hept-2-ene, .ALPHA.-BORNENE, UNII-F7WB27RKZC, Bicyclo[2.2.1]hept-2-ene, 1,7,7-trimethyl-, NSC 193373, NSC-193373, DTXSID20870545, Bicyclo(2.2.1)hept-2-ene, 1,7,7-trimethyl-, 2-Bornene (8CI), bornene, ALPHA-BORNENE, 1,7-Trimethylnorbornene, 1,7-Trimethyl-2-norbornene, DTXCID80818261, TAA38334, NSC193373, 1,7-Trimethylbicyclo[2.2.1]hept-2-ene, Bicyclo[2.2.1]hept-2-ene,7,7-trimethyl-, NS00010213, EN300-296428, Q27277780, Bicyclo(2.2.1)hept-2-ene, 1,7,7-trimethyl-(9CI) |
|---|---|
| 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 | C1CC2CCC1C2 |
| Np Classifier Class | Fenchane monoterpenoids |
| Deep Smiles | CCC)CCCC5C)C=C6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Description | Bornylene, also known as 1,7,7-trimethylbicyclo(2.2.1)hept-2-ene, is a member of the class of compounds known as polycyclic hydrocarbons. Polycyclic hydrocarbons are polycyclic organic compounds made up only of carbon and hydrogen atoms. Bornylene can be found in rosemary, which makes bornylene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 188.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene |
| Prediction Hob | 1.0 |
| Class | Polycyclic hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Superclass | Hydrocarbons |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Scaffold Graph Node Bond Level | C1=CC2CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUKRLSJNTMLPPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.314 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.676 |
| Synonyms | 1,7, 7-Trimethyl-2-norbornene, 1,7,7-Trimethyl-2-norbornene, 1,7,7-Trimethylbicyclo(2.2.1)hept-2-ene, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-ene, 1,7,7-Trimethylnorbornene, 2-Bornene, 2-Bornene (8CI), Bicyclo(2.2.1)hept-2-ene, 1,7,7-trimethyl- (9CI), Bicyclo[2.2.1]hept-2-ene, 1,7,7-trimethyl-, bornylene (2-bornene), 2-bornene, bicyclo[2.2.1]hept-2-ene, 1,7,7- trimethyl or 2-bornene, bornylene |
| Esol Class | Soluble |
| Functional Groups | CC=CC |
| Compound Name | Bornylene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9274755999999993 |
| Inchi | InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3 |
| Smiles | CC1(C2CCC1(C=C2)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Polycyclic hydrocarbons |
| Np Classifier Superclass | Monoterpenoids |
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