2-Pentanone, 4-(2,6,6-trimethyl-2-cyclohexenyl)
PubChem CID: 579168
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| Compound Synonyms | 2-Pentanone, 4-(2,6,6-trimethyl-2-cyclohexenyl), SCHEMBL9418360, RAUXIXDTPYPKTH-UHFFFAOYSA-N, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-pentanone # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C14H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAUXIXDTPYPKTH-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.724 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.77 |
| Compound Name | 2-Pentanone, 4-(2,6,6-trimethyl-2-cyclohexenyl) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.993839 |
| Inchi | InChI=1S/C14H24O/c1-10-7-6-8-14(4,5)13(10)11(2)9-12(3)15/h7,11,13H,6,8-9H2,1-5H3 |
| Smiles | CC1=CCCC(C1C(C)CC(=O)C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients