6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID: 102139552
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXSKMJPPIWBXCW-VAWYXSNFSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.534 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.66 |
| Compound Name | 6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2581342000000006 |
| Inchi | InChI=1S/C20H28O3/c1-14(2)7-10-17-15(3)8-9-16(13-21)20(17,6)18(22)11-12-19(4,5)23/h7-9,11-13,17,23H,10H2,1-6H3/b12-11+ |
| Smiles | CC1=CC=C(C(C1CC=C(C)C)(C)C(=O)/C=C/C(C)(C)O)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients