alpha-Fenchene
PubChem CID: 28930
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| Compound Synonyms | alpha-Fenchene, 471-84-1, 7,7-DIMETHYL-2-METHYLIDENEBICYCLO[2.2.1]HEPTANE, Bicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene-, 7,7-Dimethyl-2-methylenebicyclo(2.2.1)heptane, Bicyclo2.2.1heptane, 7,7-dimethyl-2-methylene-, Bicyclo(2.2.1)heptane, 7,7-dimethyl-2-methylene-, (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane, Norbornane, 7,7-dimethyl-2-methylene-, 7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane, .alpha.-Fenchene, CHEBI:89044, DTXSID60861972, 7,7-Dimethyl-2-methylenenorbornane, 7,7-dimethyl-2-methylene-norbornane, NS00126563, 7,7-Dimethyl-2-methylen-bicyclo(2,2,1)heptane, 7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane #, Q24715140, 610-330-2 |
|---|---|
| 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 | CC1CC2CCC1C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | C=CCCCC5CC5)))C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Valeriana officinalis (valerian). (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane is found in tea, fats and oils, and herbs and spices. |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCPQUQHBVVXMRQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.208 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.5 |
| Synonyms | alpha-Fenchene, (-)-alpha-fenchene, alpha-fenchene, fenchene,alpha-, l-pinene/α-fenchene, α- fenchene, α-fenchene, α-fenchene (in mixture) |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C |
| Compound Name | alpha-Fenchene |
| 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 | -2.6313756 |
| Inchi | InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 |
| Smiles | CC1(C2CCC1C(=C)C2)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Balsamea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700636 - 2. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1067650 - 4. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698184 - 5. Outgoing r'ship
FOUND_INto/from Alpinia Japonica (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess17048 - 6. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698218 - 7. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923 - 8. Outgoing r'ship
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