(1E,5E,12R)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
PubChem CID: 45115200
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1E,5E,12R)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C20H34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKMQTAYLLFRHKE-SBGUMHNNSA-N |
| Fcsp3 | 0.7 |
| Logs | -6.667 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.708 |
| Compound Name | (1E,5E,12R)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.266 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 274.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.2621504 |
| Inchi | InChI=1S/C20H34/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,20H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12?,19-11+/t20-/m0/s1 |
| Smiles | C/C/1=C\CCC(=CC[C@@H](CC/C(=C/CC1)/C)C(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picea Obovata (Plant) Rel Props:Source_db:cmaup_ingredients