[5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
PubChem CID: 162870563
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WZPQOPUJQODOBB-NSHDSACASA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.321 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.156 |
| Compound Name | [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4303258000000003 |
| Inchi | InChI=1S/C17H22O4/c1-10(2)7-6-8-11(3)15-14(19)9-12(4)16(20)17(15)21-13(5)18/h7,9,11H,6,8H2,1-5H3/t11-/m0/s1 |
| Smiles | CC1=CC(=O)C(=C(C1=O)OC(=O)C)[C@@H](C)CCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients