Isophorol, (-)-
PubChem CID: 6999727
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| Compound Synonyms | Isophorol, (-)-, 3,5,5-Trimethyl-2-cyclohexen-1-ol, (1S)-, UNII-61X13097C0, 64543-48-2, 61X13097C0, (-)-isophorol, SCHEMBL26154997, Q27263386 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-3,5,5-trimethylcyclohex-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C9H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDRWAWZXDDBHTG-MRVPVSSYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.673 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.039 |
| Compound Name | Isophorol, (-)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7993012000000002 |
| Inchi | InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3/t8-/m1/s1 |
| Smiles | CC1=C[C@H](CC(C1)(C)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