3-Methylbut-1-yne
PubChem CID: 69019
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| Compound Synonyms | 3-Methyl-1-butyne, 3-Methylbut-1-yne, 598-23-2, Isopropylacetylene, 1-Butyne, 3-methyl-, Isopentyne, Isopropyl acetylene, 3-Methylbutyne, 3,3-Dimethyl-1-propyne, 2-Methyl-3-butyne, JG5EYU99C4, 1-ISOPENTYNE, EINECS 209-925-6, 3-METHYL,1-BUTYNE, (CH3)2CHC.$.CH, CHEBI:87379, DTXSID40208528, MFCD00039853, Isopropylethyne, 3-methyl-but-1-yne, UNII-JG5EYU99C4, 3-Methyl-1-butyne, 95%, DTXCID90131019, DTXSID10205423, AKOS006237675, NS00043248, EN300-104113, Q27159572, 209-925-6 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 5.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 51.7 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-1-yne |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C5H8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USCSRAJGJYMJFZ-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3-Methylbut-1-yne |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 68.0626 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 68.0626 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 68.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3144377999999999 |
| Inchi | InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3 |
| Smiles | CC(C)C#C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients