3-Heptenal
PubChem CID: 5283317
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| Compound Synonyms | 3-HEPTENAL, 89896-73-1, hept-3-enal, (E)-hept-3-enal, LMFA06000020, SCHEMBL1783287, CHEBI:195660, EN300-1869629, 21662-20-4 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hept-3-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORAQCSKNITWHDW-SNAWJCMRSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.069 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.603 |
| Compound Name | 3-Heptenal |
| 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 | 1.0 |
| Esol | -1.3298663999999998 |
| Inchi | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+ |
| Smiles | CCC/C=C/CC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients