(2E,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienal
PubChem CID: 23424860
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienal |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C27H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBHIBZMBLXNKLE-BYRVYXIXSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.269 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.304 |
| Compound Name | (2E,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 408.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.7014084 |
| Inchi | InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3/b21-10+,22-15+,24-14+ |
| Smiles | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\CCC=C(C)C)/C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Virgata (Plant) Rel Props:Source_db:cmaup_ingredients