1-(1-Butenyl)-2,5-cycloheptadiene
PubChem CID: 6440990
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| Compound Synonyms | 1-(1-Butenyl)-2,5-cycloheptadiene, 33156-93-3, 5LT5CQ3SYJ, Dictyopteren D', Dictyopterene D', (6R)-6-[(E)-but-1-enyl]cyclohepta-1,4-diene, Sirenin (Etocarpus), UNII-5LT5CQ3SYJ, DTXSID00893792, KIFXGGYCNMHCSX-AEBAWRHJSA-N, 6-[(1E)-1-Butenyl]-1,4-cycloheptadiene #, 1,4-Cycloheptadiene, 6-(1-butenyl)-, (R-(Z))-, 1,4-Cycloheptadiene, 6-(1-butenyl)-, [S-(Z)]-, 1,4-Cycloheptadiene, 6-(1-butenyl)-, (Z)-(S)-(+)- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-6-[(E)-but-1-enyl]cyclohepta-1,4-diene |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C11H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIFXGGYCNMHCSX-AEBAWRHJSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.438 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.927 |
| Compound Name | 1-(1-Butenyl)-2,5-cycloheptadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 148.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9770437999999997 |
| Inchi | InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3+/t11-/m0/s1 |
| Smiles | CC/C=C/[C@H]1CC=CCC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delonix Regia (Plant) Rel Props:Source_db:cmaup_ingredients