Methacrolein
PubChem CID: 6562
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| Compound Synonyms | METHACROLEIN, Methacrylaldehyde, 78-85-3, 2-Methyl-2-propenal, 2-Propenal, 2-methyl-, 2-Methylacrolein, Isobutenal, 2-Methylprop-2-enal, 2-Methylpropenal, Acrolein, 2-methyl-, Methylacrylaldehyde, 2-Methylenepropanal, Methacrylic aldehyde, Methakrylaldehyd, Methakrylaldehyd [Czech], HSDB 182, Methacrolein (stabilized with HQ), .alpha.-Methacrolein, NSC 8260, .alpha.-Methylacrolein, Methacraldehyde, CCRIS 1153, EINECS 201-150-1, UN2396, UNII-9HRB24892H, BRN 1209258, 2-Methylacrylaldehyde, METHACRYALDEHYDE, AI3-37779, NSC-8260, METHACROLEIN [HSDB], CH2=C(CH3)CHO, UN 2396 (Salt/Mix), DTXSID0052540, 9HRB24892H, 4-01-00-03455 (Beilstein Handbook Reference), MFCD00006974, alpha-Methylacrolein, 2-Methylpropenal [Czech], 2-methyl-propenal, Methacrolein (Stabilized with 1% Hydroquinone), methacroleine, 2Methylacrolein, 2Methylpropenal, 2Methyl2propenal, 2Methylenepropanal, alphaMethylacrolein, Acrolein, 2methyl, 2Propenal, 2methyl, Methacrolein, 95%, 2-Methylacrylaldehyde #, 2-METHYL PROPENAL, Methacrylaldehyde, inhibited, 2-FORMYL-1-PROPENE, WLN: VHY1&U1, CHEMBL4063095, DTXCID7031113, CHEBI:88384, NSC8260, .ALPHA.-METHYLACRYLALDEHYDE, METHACRYLALDEHYDE, STABILIZED, AKOS000119839, FM25133, M0078, NS00022801, EN300-19749, H10713, A839511, Q420234, 2-Methyl-2-propenal, Methacrylaldehyde, 2-Methylacrolein, Methacrolein (Stabilized with 1per cent Hydroquinone), F2191-0163, Methacrylaldehyde, inhibited [UN2396] [Flammable liquid] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CC=C)C=O |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 54.7 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylprop-2-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | STNJBCKSHOAVAJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -0.284 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.718 |
| Synonyms | 2-Methylacrolein, Methacrylaldehyde, 2-methyl-2-propenal |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C=O |
| Compound Name | Methacrolein |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 70.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 70.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 70.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.6432642 |
| Inchi | InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 |
| Smiles | CC(=C)C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enals |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701181 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699065 - 6. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625