6-Butyl-1,4-cycloheptadiene
PubChem CID: 556470
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| Compound Synonyms | 6-Butyl-1,4-cycloheptadiene, 22735-58-6, DTXSID601016216, 6-butylcyclohepta-1,4-diene, n-butyl-cyclo-hepta-2,5-diene, DTXCID601454222, A821730 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-butylcyclohepta-1,4-diene |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C11H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRKYSUMPMNRVDS-UHFFFAOYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.72 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.284 |
| Compound Name | 6-Butyl-1,4-cycloheptadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 150.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.358243 |
| Inchi | InChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6-7,10-11H,2-3,5,8-9H2,1H3 |
| Smiles | CCCCC1CC=CCC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients