1,3,3-Trimethyl-2-hydroxymethyl-3,3-dimethyl-4-(3-methylbut-2-enyl)-cyclohexene
PubChem CID: 550198
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| Compound Synonyms | WUEOXMDKPBMCJB-UHFFFAOYSA-N, 1,3,3-Trimethyl-2-hydroxymethyl-3,3-dimethyl-4-(3-methylbut-2-enyl)-cyclohexene, [2,6,6-Trimethyl-4-(3-methyl-2-butenyl)-1-cyclohexen-1-yl]methanol # |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2,6,6-trimethyl-4-(3-methylbut-2-enyl)cyclohexen-1-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUEOXMDKPBMCJB-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.2 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.062 |
| Compound Name | 1,3,3-Trimethyl-2-hydroxymethyl-3,3-dimethyl-4-(3-methylbut-2-enyl)-cyclohexene |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2887064 |
| Inchi | InChI=1S/C15H26O/c1-11(2)6-7-13-8-12(3)14(10-16)15(4,5)9-13/h6,13,16H,7-10H2,1-5H3 |
| Smiles | CC1=C(C(CC(C1)CC=C(C)C)(C)C)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients