(+)-1-[(Z)-(6,7-Dihydro-3-oxo-1(3H)-isobenzofuranylidene)methyl]propyl (2Z)-2-methyl-2-butenoate
PubChem CID: 11243195
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| Compound Synonyms | SCHEMBL11967654, DTXSID401116571, 112899-64-6, (+)-1-[(Z)-(6,7-Dihydro-3-oxo-1(3H)-isobenzofuranylidene)methyl]propyl (2Z)-2-methyl-2-butenoate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(1Z)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C17H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZZIVNUYKVAAGC-ACUFNPKWSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (+)-1-[(Z)-(6,7-Dihydro-3-oxo-1(3H)-isobenzofuranylidene)methyl]propyl (2Z)-2-methyl-2-butenoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 288.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3011266 |
| Inchi | InChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4-,15-10- |
| Smiles | CCC(/C=C\1/C2=C(C=CCC2)C(=O)O1)OC(=O)/C(=C\C)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients