1,3,5-Cycloheptatriene, 2,4-diethyl-7,7-dimethyl-
PubChem CID: 590161
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| Compound Synonyms | 1,3,5-Cycloheptatriene, 2,4-diethyl-7,7-dimethyl-, RFZMTBDPUDVSAO-UHFFFAOYSA-N, 2,4-Diethyl-7,7-dimethyl-1,3,5-cycloheptatriene # |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-diethyl-7,7-dimethylcyclohepta-1,3,5-triene |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C13H20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFZMTBDPUDVSAO-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.563 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.481 |
| Compound Name | 1,3,5-Cycloheptatriene, 2,4-diethyl-7,7-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 176.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4659785999999997 |
| Inchi | InChI=1S/C13H20/c1-5-11-7-8-13(3,4)10-12(6-2)9-11/h7-10H,5-6H2,1-4H3 |
| Smiles | CCC1=CC(=CC(C=C1)(C)C)CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients