2-(3,7-Dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone
PubChem CID: 642530
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| Compound Synonyms | CHEMBL470129, 2-(3,7-dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone, BDBM50259940, 2,5-cyclohexadiene-1,4-dione, 2-(3,7-dimethyl-2,6-octadienyl)-6-methyl-, 2-[(2e)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadiene-1,4-dione, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadine-1,4-one, InChI=1/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917, P23219 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT570, NPT30 |
| Xlogp | 4.2 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDDALGSXMJYSIM-MDWZMJQESA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.613 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.75 |
| Compound Name | 2-(3,7-Dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7578382 |
| Inchi | InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+ |
| Smiles | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all