1,5,5-Trimethyl-6-(4-methylcyclohex-3-en-1-yl)cyclohexene
PubChem CID: 5315803
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,5-trimethyl-6-(4-methylcyclohex-3-en-1-yl)cyclohexene |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C16H26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITCITDAEAKLVHK-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -6.489 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.708 |
| Compound Name | 1,5,5-Trimethyl-6-(4-methylcyclohex-3-en-1-yl)cyclohexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 218.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0826808 |
| Inchi | InChI=1S/C16H26/c1-12-7-9-14(10-8-12)15-13(2)6-5-11-16(15,3)4/h6-7,14-15H,5,8-11H2,1-4H3 |
| Smiles | CC1=CCC(CC1)C2C(=CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients