2-Methyl-2-hepten-4-one
PubChem CID: 31138
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| Compound Synonyms | 2-METHYL-2-HEPTEN-4-ONE, 2-methylhept-2-en-4-one, 22319-24-0, 2-Hepten-4-one, 2-methyl-, DTXSID30176863, 2-methyl-hept-2-en-4-one, SCHEMBL4391467, DTXCID6099354, AKOS017730460 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylhept-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C8H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKMGZMDLSNOJPQ-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.909 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.849 |
| Compound Name | 2-Methyl-2-hepten-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8230337999999997 |
| Inchi | InChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h6H,4-5H2,1-3H3 |
| Smiles | CCCC(=O)C=C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all