3-Methyl-3-buten-2-ol
PubChem CID: 66329
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| Compound Synonyms | 3-Methyl-3-buten-2-ol, 3-methylbut-3-en-2-ol, 10473-14-0, 3-Buten-2-ol, 3-methyl-, Methyl isopropenyl carbinol, 2-methyl-1-buten-3-ol, KG8M3UNR9E, xi-3-Methyl-3-buten-2-ol, EINECS 233-964-8, 3-METHYLENE-2-BUTANOL, AI3-28605, 3-METHYLIDENEBUTAN-2-OL, DTXSID30871205, 3-METHYL-3-BUTEN-2-OL, (+/-)-, UNII-KG8M3UNR9E, 3-methylbut-3-ene-2-ol, 3-Methyl-3-buten-2-ol #, 2-methyl-3-hydroxybut-1-ene, CH2=C(CH3)CH(OH)CH3, DTXCID70818876, CHEBI:179697, MFCD00060892, AKOS006274365, SY145959, NS00053191, EN300-114325, Q27282241, 233-964-8 |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | CC=C)CO)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of orange, blackcurrant, grape and hops. xi-3-Methyl-3-buten-2-ol is found in cereals and cereal products, citrus, and fruits. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 57.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-3-en-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEYLKNVLTAPJAF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.384 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.829 |
| Synonyms | 2-methyl-1-buten-3-ol, 3-methyl-3-buten-2-ol |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | 3-Methyl-3-buten-2-ol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.0703307999999998 |
| Inchi | InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3 |
| Smiles | CC(C(=C)C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Secondary alcohols |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245