4-(2,6,6-Trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID: 519915
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| Compound Synonyms | DTXSID30865028, CNOPDZWOYFOHGN-UHFFFAOYSA-N, DB-117416, NS00012648 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNOPDZWOYFOHGN-UHFFFAOYSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.889 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.042 |
| Compound Name | 4-(2,6,6-Trimethylcyclohexen-1-yl)but-3-en-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7397715999999996 |
| Inchi | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)C=CC(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients