p-Mentha-4,8-diene-2-acetic acid, 5,9-epoxy-alpha-methylene-1-vinyl-, methyl ester
PubChem CID: 572601
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| Compound Synonyms | Isosericenin, ISOSERICENINE, p-Mentha-4,8-diene-2-acetic acid, 5,9-epoxy-.alpha.-methylene-1-vinyl-, methyl ester, 19912-86-8, CBYBNMGGKHNBFX-UHFFFAOYSA-N, DTXSID801347510, 5-Benzofuranacetic acid, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-.alpha.-methylene-, methyl ester, Methyl 2-(3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)acrylate # |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C16H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBYBNMGGKHNBFX-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.477 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.691 |
| Compound Name | p-Mentha-4,8-diene-2-acetic acid, 5,9-epoxy-alpha-methylene-1-vinyl-, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6969014421052626 |
| Inchi | InChI=1S/C16H20O3/c1-6-16(4)8-14-12(10(2)9-19-14)7-13(16)11(3)15(17)18-5/h6,9,13H,1,3,7-8H2,2,4-5H3 |
| Smiles | CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients