2-Methyl-3-buten-1-ol
PubChem CID: 94292
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| Compound Synonyms | 2-Methyl-3-buten-1-ol, 2-methylbut-3-en-1-ol, 4516-90-9, 3-Buten-1-ol, 2-methyl-, 2-methyl-but-3-en-1-ol, 2-methyl-3-butene-1-ol, NVGOATMUHKIQQG-UHFFFAOYSA-, DTXSID00863410, 1-hydroxy-2-methyl-3-butene, DTXCID10812035, CHEBI:165505, 2-Methyl-3-buten-1-ol, 98%, LMFA05000103, AKOS015912823, DB-051272, HY-147113, NS00123895, EN300-114046, G30485 |
|---|---|
| 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 | CCC=C))CO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 41.2 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbut-3-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVGOATMUHKIQQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -0.044 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.869 |
| Synonyms | 2-methy-3-butenol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO |
| Compound Name | 2-Methyl-3-buten-1-ol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.8594307999999998 |
| Inchi | InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3 |
| Smiles | CC(CO)C=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697881 - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all