alpha-Patchoulene
PubChem CID: 521710
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| Compound Synonyms | alpha-Patchoulene, .alpha.-Patchoulene, 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a.alpha.-hexahydro-1.beta.,4,9,9-tetramethyl-, 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1.alpha.,3a.alpha.,7.alpha.,8a.beta.)-, (1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene, 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1R,3aS,7S,8aR)-rel-, 4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-9-ene, 4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene, 1H-3a,7-Methanoazulene, 2,3,6,7,8,8aalpha-hexahydro-1beta,4,9,9-tetramethyl-, 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1alpha,3aalpha,7alpha,8abeta)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCC5C)C))CC=C7C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC23CCCC2CC(C1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVQOADNSNSUAJT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.982 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.856 |
| Synonyms | alpha patchoulene, alpha-patchoulene, patchoulene,alpha-, α-patchoulene, α-patchoulenes |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | alpha-Patchoulene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.112113399999999 |
| Inchi | InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3 |
| Smiles | CC1CCC23C1CC(C2(C)C)CC=C3C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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