1-Mesitylbuta-1,3-diene
PubChem CID: 5373545
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| Compound Synonyms | 1-Mesitylbuta-1,3-diene, 1,3-Butadiene, 1-mesityl-, 1,3,5-trimethyl-2-(1,3-butadienyl)benzene, YOPHSFAXJIMOIN-VOTSOKGWSA-N, Mesitylene, 2-(1,3-butadienyl)-, 2-[1,3-Butadienyl]-1,3,5-trimethylbenzene, 2-(Buta-1,3-dien-1-yl)-1,3,5-trimethylbenzene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1E)-buta-1,3-dienyl]-1,3,5-trimethylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C13H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOPHSFAXJIMOIN-VOTSOKGWSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -5.915 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.28 |
| Compound Name | 1-Mesitylbuta-1,3-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 172.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.908518661538461 |
| Inchi | InChI=1S/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h5-9H,1H2,2-4H3/b7-6+ |
| Smiles | CC1=CC(=C(C(=C1)C)/C=C/C=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients