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Patchoulane

PubChem CID: 29408

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Compound Synonyms Patchoulane, 19078-35-4, 1H-3a,7-Methanoazulene, octahydro-1,4,9,9-tetramethyl-, 4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undecane, 25491-20-7, OCTAHYDRO-1,4,9,9-TETRAMETHYL-1H-3A,7-METHANOAZULENE, Patchulane, DTXCID10820079, DTXSID20858828, CHEBI:167348, NS00096100
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))CCC7C
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 278.0
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]undecane
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.7
Gsk 4 400 Rule False
Molecular Formula C15H26
Scaffold Graph Node Bond Level C1CC2CC3CCCC3(C1)C2
Prediction Swissadme 0.0
Inchi Key MVZZUMCHPFHUOS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -6.154
Rotatable Bond Count 0.0
Logd 4.978
Synonyms patchoulane, patchulane
Esol Class Moderately soluble
Compound Name Patchoulane
Prediction Hob Swissadme 0.0
Exact Mass 206.203
Formal Charge 0.0
Monoisotopic Mass 206.203
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 206.37
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.6853126
Inchi InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3
Smiles CC1CCC23C1CC(C2(C)C)CCC3C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids