2-Methylpent-4-enal
PubChem CID: 521355
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| Compound Synonyms | 2-Methyl-4-pentenal, 2-methylpent-4-enal, 5187-71-3, 2-METHYL-PENT-4-ENAL, 4-Pentenal, 2-methyl-, DTXSID90966202, (2R)-2-methylpent-4-enal, 2-Methyl-4-pentenal #, (s)-2-methyl-4-pentenal, DTXCID20839076, CHEBI:173330, MFCD30335887, AKOS006290859, 131102-19-7, DA-25871, SY018347, NS00010716, EN300-2964850, 966-064-5 |
|---|---|
| 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=CCCC=O))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic oxides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.6 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpent-4-enal |
| Class | Organic oxides |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Inchi Key | RCQKLWAPRHHRNN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methyl-4-pentenal |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC=O |
| Compound Name | 2-Methylpent-4-enal |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3 |
| Smiles | CC(CC=C)C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic oxides |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655 - 2. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363 - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112