1,3-Pentadiene, 2,4-di-t-butyl-
PubChem CID: 5370147
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| Compound Synonyms | 1,3-Pentadiene, 2,4-di-t-butyl-, RTSPCUSBLOXPSI-PKNBQFBNSA-N, (3E)-2-tert-Butyl-4,5,5-trimethyl-1,3-hexadiene #, 4,5,5-trimethyl-2-(1,1-dimethylethyl)-1,3-hexadiene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C13H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTSPCUSBLOXPSI-PKNBQFBNSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.637 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.468 |
| Compound Name | 1,3-Pentadiene, 2,4-di-t-butyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 180.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.502276999999999 |
| Inchi | InChI=1S/C13H24/c1-10(12(3,4)5)9-11(2)13(6,7)8/h9H,1H2,2-8H3/b11-9+ |
| Smiles | C/C(=C\C(=C)C(C)(C)C)/C(C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients