2-Methylbut-2-en-1-ol, (2E)-
PubChem CID: 6433417
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| Compound Synonyms | 2-METHYL-2-BUTEN-1-OL, (2E)-2-Methylbut-2-en-1-ol, 497-02-9, Tiglic alcohol, Tiglyl alcohol, (E)-2-methylbut-2-en-1-ol, 2-methylbut-2-en-1-ol, Trans-2-methylbut-2-enol, 2-Buten-1-ol, 2-methyl-, (2E)-, FEMA no. 4178, 2-Methylbut-2-en-1-ol, (2E)-, Trans-2-methyl-2-buten-1-ol, (E)-2-Methyl-2-buten-1-ol, FF5W0ROP10, 2-Buten-1-ol, 2-methyl-, (E)-, 2-Buten-1-ol, 2-methyl-, 4675-87-0, DTXSID70197971, EINECS 225-127-0, 2-METHYLBUT-2-EN-1-OL [FHFI], 2-Methyl-2-butenol, 2-Methyl-but-2-ene-1-ol, UNII-FF5W0ROP10, DTXSID2063553, 2-methyl-(E)-2-butenol, DTXCID9040508, NEJDKFPXHQRVMV-HWKANZROSA-, DTXCID30120462, CHEBI:179696, (2Z)-2-Methyl-2-buten-1-ol, AKOS006274657, NS00012857, EN300-260426, EN300-658912, G40440, Q27277958, InChI=1/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+, 842-721-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | C/C=CC))/CO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Widespread nat. occurrence, e.g. in Ochromonas danica, in Anthemis nobilis (as acetate), in fruit juices and animal sources (unspecified stereochem.). 2-Methyl-2-buten-1-ol is found in herbs and spices, animal foods, and fruits. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methylbut-2-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEJDKFPXHQRVMV-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.467 |
| Rotatable Bond Count | 1.0 |
| Logd | 6.843 |
| Synonyms | (2Z)-2-Methyl-2-buten-1-ol, 2-buten-1-ol, 2-methyl-, 2-methyl-2-butenol, 2-Methyl-but-2-ene-1-ol, 2-methylbut-2-en-1-ol, 2-Methyl-2-butenol, 2-Methylbut-2-en-1-ol, 2-Methyl-2-buten-1-ol, (e)-isomer, 2-Methyl-2-buten-1-ol, 2-Methyl-2-buten-1-ol, (Z)-isomer, (e)-2-Methyl-2-buten-1-ol, (e)-2-methyl-2-buten-1-ol, 2-methyl-2-buten-1-ol, 2-methyl-but-2-en-1-al |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, CO |
| Compound Name | 2-Methylbut-2-en-1-ol, (2E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 86.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.9632307999999998 |
| Inchi | InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+ |
| Smiles | C/C=C(\C)/CO |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 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 Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1135 - 6. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697916 - 8. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029