(3S)-3-(4-methoxyphenyl)pent-4-enoate
PubChem CID: 101047097
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-(4-methoxyphenyl)pent-4-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C12H13O3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDGQZNQOSUOHQP-SECBINFHSA-M |
| Fcsp3 | 0.25 |
| Logs | -2.206 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.639 |
| Compound Name | (3S)-3-(4-methoxyphenyl)pent-4-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.086 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 205.086 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 205.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.409444599999999 |
| Inchi | InChI=1S/C12H14O3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,13,14)/p-1/t9-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H](CC(=O)[O-])C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients