1-Penten-3-one, 4-methyl-
PubChem CID: 74152
Connections displayed (default: 10).
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| Compound Synonyms | 4-methylpent-1-en-3-one, 1606-47-9, 1-PENTEN-3-ONE, 4-METHYL-, Isopropyl vinyl ketone, 4-Methyl-1-penten-3-one, 4-METHYL-1-PENTENE-3-ONE, DTXSID10166944, isopropylvinyl ketone, isopropylacrolein, MFCD00129062, i-propyl vinyl ketone, iso-C3H7COCH=CH2, 4-Methyl-1-penten-3-one #, DTXCID5089435, AKOS006239046, EN300-60336, C77506, Q63399735, 977-026-2 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.2 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpent-1-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNOYUTZWILESAI-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.024 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.786 |
| Compound Name | 1-Penten-3-one, 4-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.311899 |
| Inchi | InChI=1S/C6H10O/c1-4-6(7)5(2)3/h4-5H,1H2,2-3H3 |
| Smiles | CC(C)C(=O)C=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients