1-[(E,2R)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylcyclohexa-1,3-diene
PubChem CID: 163001075
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(E,2R)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylcyclohexa-1,3-diene |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C21H34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQNXRHFVOVHSCC-CFIBSBMNSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -6.325 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.349 |
| Compound Name | 1-[(E,2R)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylcyclohexa-1,3-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.266 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.567618599999999 |
| Inchi | InChI=1S/C21H34/c1-16(2)19(5)13-10-17(3)8-7-9-20(6)21-14-11-18(4)12-15-21/h8,11,14,16,20H,5,7,9-10,12-13,15H2,1-4,6H3/b17-8+/t20-/m1/s1 |
| Smiles | CC1=CC=C(CC1)[C@H](C)CC/C=C(\C)/CCC(=C)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients