4-(3-Hydroxy-but-1-enyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol
PubChem CID: 15628171
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| Compound Synonyms | HODWUFMHAGVDJY-AATRIKPKSA-N, 4-(3-hydroxy-but-1-enyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HODWUFMHAGVDJY-AATRIKPKSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.359 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.634 |
| Compound Name | 4-(3-Hydroxy-but-1-enyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4324591999999998 |
| Inchi | InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3/b6-5+ |
| Smiles | CC1=C(C(CC(C1O)O)(C)C)/C=C/C(C)O |
| 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