Isophorol
PubChem CID: 79016
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| Compound Synonyms | 3,5,5-Trimethyl-2-cyclohexen-1-ol, 470-99-5, Isophorol, 3,5,5-Trimethylcyclohex-2-en-1-ol, 2-Cyclohexen-1-ol, 3,5,5-trimethyl-, UNII-LZM50UCC5Y, LZM50UCC5Y, DTXSID6047072, EINECS 207-433-6, NSC 263506, NSC-263506, (+/-)-ISOPHOROL, AI3-33976, DTXCID4027072, ISOPHOROL, (+/-)-, 3,5,5-TRIMETHYLCYCLOHEX-2-ENOL, MFCD00001554, 3,5,5-trimethyl-cyclohex-2-en-1-ol, SCHEMBL1639680, CHEMBL3182691, Tox21_302344, 2-Cyclohexen-1-ol,5,5-trimethyl-, NSC263506, AKOS000119401, AKOS017278271, AKOS040764795, NCGC00256203-01, BS-52076, CAS-470-99-5, 3,5,5-Trimethyl-2-cyclohexen-1-ol, 96%, CS-0163027, NS00013268, EN300-20512, D94704, Q27283271, Z104478472 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.573 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.912 |
| 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 | -1.7993012 |
| Inchi | InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3 |
| Smiles | CC1=CC(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;npass_chem_all