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(6R)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene

PubChem CID: 11019992

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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 CC1CCCCC1
Np Classifier Class Elemane sesquiterpenoids
Deep Smiles C=C[C@@]C)CCC=CC)C))C=C6CC)C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 311.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (6R)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.0
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1C=CCCC1
Prediction Swissadme 0.0
Inchi Key QDUJKDRUFBJYSQ-HNNXBMFYSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -5.021
Rotatable Bond Count 2.0
Logd 4.563
Synonyms alpha-elemene, elemene, α, elemene,alpha-, α-elemene
Esol Class Moderately soluble
Functional Groups C=CC, CC(C)=CC(C)=C(C)C
Compound Name (6R)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene
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 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.1250134
Inchi InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m0/s1
Smiles CC(C)C1=CC(=C(C)C)CC[C@]1(C)C=C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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