(1R,2R,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
PubChem CID: 7057941
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| Compound Synonyms | Neoisoisopulegol, Neo-isoisopulegol, SCHEMBL8815146, CHEMBL3120659, ZYTMANIQRDEHIO-OPRDCNLKSA-N, (1R,2R,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexanol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYTMANIQRDEHIO-OPRDCNLKSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5888686000000005 |
| Inchi | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@H](C1)O)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients