(2E,4R,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid
PubChem CID: 163012336
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,4R,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C11H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSSYMZDZKBTBDM-NXMPLNPZSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.824 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.059 |
| Compound Name | (2E,4R,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.8892251999999998 |
| Inchi | InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14)/b7-5+,9-6+/t10-/m0/s1 |
| Smiles | CC/C=C(\C[C@H](/C=C/C=C)O)/C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients