2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone
PubChem CID: 5371301
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| Compound Synonyms | BUIXYBRVJFSDRY-CSKARUKUSA-N, 2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone, 2,3,3-Trimethyl-2-[(1E)-3-methyl-1,3-butadienyl]cyclohexanone # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C14H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUIXYBRVJFSDRY-CSKARUKUSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.758 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.509 |
| Compound Name | 2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6584397999999996 |
| Inchi | InChI=1S/C14H22O/c1-11(2)8-10-14(5)12(15)7-6-9-13(14,3)4/h8,10H,1,6-7,9H2,2-5H3/b10-8+ |
| Smiles | CC(=C)/C=C/C1(C(=O)CCCC1(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients