3-(But-1-enyl)-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID: 15715946
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| Compound Synonyms | SPJJJLMGNIWHRG-VOTSOKGWSA-N, 3-(but-1-enyl)-2,4,4-trimethylcyclohex-2-en-1-ol, 3-[(e)-but-1-enyl]-2,4,4-trimethyl-cyclohex-2-enol |
|---|---|
| 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 | 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPJJJLMGNIWHRG-VOTSOKGWSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.296 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.45 |
| Compound Name | 3-(But-1-enyl)-2,4,4-trimethylcyclohex-2-en-1-ol |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.6515716 |
| Inchi | InChI=1S/C13H22O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,12,14H,5,8-9H2,1-4H3/b7-6+ |
| Smiles | CC/C=C/C1=C(C(CCC1(C)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients