2-Methyl-2-pentenal
PubChem CID: 5319754
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| Compound Synonyms | 2-METHYL-2-PENTENAL, 623-36-9, 14250-96-5, (E)-2-methylpent-2-enal, (E)-2-Methyl-2-pentenal, 2-Methylpent-2-enal, 2-Pentenal, 2-methyl-, 2-Pentenal, 2-methyl-, (2E)-, 2-Methyl-3-ethylacrolein, NSC 9464, trans-2-Methyl-2-pentenal, MFCD00006978, 2-Methyl-2-penten-1-al, 2-Methyl-2-pentenal, (2E)-, .alpha.-Methyl-.beta.-ethylacrolein, 2-Methyl-2-pentene-1-al, 2-methyl-(E)-2-pentenal, (2E)-2-methylpent-2-enal, 2,4-Dimethylcrotonaldehyde, 98QAG1U530, .beta.-Ethyl-.alpha.-methylacrolein, alpha-Methyl-beta-ethylacrolein, beta-Ethyl-alpha-methylacrolein, FEMA No. 3194, (2E)-2-Methyl-2-pentenal, EINECS 210-789-5, DTXSID3052301, BRN 0506124, UNII-947O3MC76M, UNII-98QAG1U530, NSC9464, EC 210-789-5, WLN: VHY1&U3, (E)-2-methyl-pent-2-enal, 2-Methyl-2-pentenal, 97%, CHEMBL2270062, DTXCID0030873, DTXSID90884735, 947O3MC76M, NSC-9464, STR04187, FEMA NO. 3194, E-, Tox21_303885, 2-Methyl-2-pentenal, >=97%, FG, AKOS015899936, NCGC00357143-01, 2-Methyl-2-pentenal, analytical standard, CAS-623-36-9, CS-0359335, M0893, EN300-381207, A833721, Q27272137 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | C/C=CCC)))/C=O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.2 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methylpent-2-enal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDEYZABHVQLHAF-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.357 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.201 |
| Synonyms | 2-methyl-2-pentanal, 2-methyl-2-pentenal, 2-methylpent-2-enal, pent-2-enal, 2-methyl |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C=O |
| Compound Name | 2-Methyl-2-pentenal |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1669989999999997 |
| Inchi | InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+ |
| Smiles | CC/C=C(\C)/C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 9. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 10. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051