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Santene

PubChem CID: 10720

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Compound Synonyms SANTENE, Santen, 2,3-Dimethylbicyclo[2.2.1]hept-2-ene, 529-16-8, 2,3-dimethyl-2-norbornene, 2-Norbornene, 2,3-dimethyl-, 2,3-Dimethylbicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-bicyclo[2.2.1]hept-2-ene, 2,3-Dimethyl-Bicyclo(2.2.1)hept-2-ene, Bicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-, Bicyclo[2.2.1]hept-2-ene, 2,3-dimethyl-, dimethylnorbornene, DTXSID20870585, CHEBI:184421, ALBB-035088, SANTENE, 2,3-dimethyl-2-Norbornene, AKOS040766691, 2,3-dimethylbicyclo[2.2.1]-2-heptene, 2,3-dimethylbicyclo[2.2.1]-hept-2-ene, 2,3-Dimethylbicyclo[2.2.1]hept-2-ene #
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 Menthane monoterpenoids
Deep Smiles CC=CC)CCC5CC5
Heavy Atom Count 9.0
Classyfire Class Unsaturated hydrocarbons
Description Flavouring ingredient. Constituent of sandalwood oil. Santene is found in cornmint, parsley, and rosemary.
Scaffold Graph Node Level C1CC2CCC1C2
Classyfire Subclass Branched unsaturated hydrocarbons
Isotope Atom Count 0.0
Molecular Complexity 147.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,3-dimethylbicyclo[2.2.1]hept-2-ene
Prediction Hob 1.0
Class Unsaturated hydrocarbons
Veber Rule True
Classyfire Superclass Hydrocarbons
Xlogp 2.2
Superclass Hydrocarbons
Subclass Branched unsaturated hydrocarbons
Gsk 4 400 Rule True
Molecular Formula C9H14
Scaffold Graph Node Bond Level C1=CC2CCC1C2
Prediction Swissadme 0.0
Inchi Key LSIXBBPOJBJQHN-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7777777777777778
Rotatable Bond Count 0.0
Synonyms 2-Norbornene, 2,3-dimethyl-, 2,3-Dimethyl-2-norbornene, 2,3-Dimethyl-bicyclo(2.2.1)hept-2-ene, 2,3-Dimethyl-bicyclo[2.2.1]hept-2-ene, 2,3-Dimethylbicyclo(2.2.1)hept-2-ene, Bicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-, Bicyclo[2.2.1]hept-2-ene, 2,3-dimethyl-, Santen, Santene, 2,3-dimethylbicyclo(2.2.1)Hept-2-ene, santene
Esol Class Very soluble
Functional Groups CC(C)=C(C)C
Compound Name Santene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 122.11
Formal Charge 0.0
Monoisotopic Mass 122.11
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 122.21
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 -1.9774082
Inchi InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
Smiles CC1=C(C2CCC1C2)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Branched unsaturated hydrocarbons
Np Classifier Superclass Monoterpenoids

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  • 11. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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  • 13. Outgoing r'ship FOUND_IN to/from Picea Abies (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730020402
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Massoniana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700759
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  • 16. Outgoing r'ship FOUND_IN to/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730020402
  • 17. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700928
  • 18. Outgoing r'ship FOUND_IN to/from Pinus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1038090
  • 19. Outgoing r'ship FOUND_IN to/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730020402
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  • 21. Outgoing r'ship FOUND_IN to/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698544
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