Hept-1-en-2-olate
PubChem CID: 53630862
Connections displayed (default: 10).
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| Topological Polar Surface Area | 23.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.8 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hept-1-en-2-olate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFKBABCLHHTSBD-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.169 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.755 |
| Compound Name | Hept-1-en-2-olate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0039663999999995 |
| Inchi | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h1-6H2 |
| Smiles | C=C(CCCC[CH2+])[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients