3-methyl-4-{[(1Z)-prop-1-en-1-yl]oxy}butanal
PubChem CID: 91828204
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| Compound Synonyms | 3-methyl-4-{[(1Z)-prop-1-en-1-yl]oxy}butanal, CHEBI:87275, Q27159480 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-4-[(Z)-prop-1-enoxy]butanal |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIZUBWDUBOINSA-UTCJRWHESA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3-methyl-4-{[(1Z)-prop-1-en-1-yl]oxy}butanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1980275999999996 |
| Inchi | InChI=1S/C8H14O2/c1-3-6-10-7-8(2)4-5-9/h3,5-6,8H,4,7H2,1-2H3/b6-3- |
| Smiles | C/C=C\OCC(C)CC=O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients