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beta-Elemol

PubChem CID: 6429032

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Compound Synonyms .beta.-Elemol, SCHEMBL12978363
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Elemane sesquiterpenoids
Deep Smiles C=C[C@]C)CC[C@H]CC6C=C)C))))CO)C)C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 290.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 2-[(1R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.4
Gsk 4 400 Rule True
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1CCCCC1
Prediction Swissadme 1.0
Inchi Key GFJIQNADMLPFOW-ILWWEHDPSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -2.647
Rotatable Bond Count 3.0
Logd 3.716
Synonyms α-elemol
Esol Class Soluble
Functional Groups C=C(C)C, C=CC, CO
Compound Name beta-Elemol
Prediction Hob Swissadme 1.0
Exact Mass 222.198
Formal Charge 0.0
Monoisotopic Mass 222.198
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 222.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.7990064
Inchi InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13?,15-/m1/s1
Smiles CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids