2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene
PubChem CID: 62775
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| Compound Synonyms | 2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene, b-damascenone, 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one, 1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one, 1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene, 2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene, 2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene, POIARNZEYGURDG-UHFFFAOYSA-N, 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one, 1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one, 1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene, 2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene, AKOS028110970, DB-336645, NS00075807, (E)-beta-Damascenone 1000 microg/mL in Acetonitrile, 2,6,6-trimethyl-1-(but-2-enoyl)-cyclohexa-1,3-dien, 1-(2,6,6-trimethylcyclohexa-1,3-dienyl) but-2-en-1one, 1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)-2-buten-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C13H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | POIARNZEYGURDG-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.767 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.714 |
| Compound Name | 2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8911732 |
| Inchi | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3 |
| Smiles | CC=CC(=O)C1=C(C=CCC1(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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