4-methyl(213C)pent-3-en-2-one
PubChem CID: 11672660
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 96.7 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl(213C)pent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHOJXDKTYKFBRD-PTQBSOBMSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.616 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.818 |
| Compound Name | 4-methyl(213C)pent-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 99.0765 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 99.0765 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 99.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.264351600008 |
| Inchi | InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3/i6+1 |
| Smiles | CC(=C[13C](=O)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients