(3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
PubChem CID: 162970750
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| Compound Synonyms | Berkedienolactone, CHEBI:215655, (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C11H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLPXJQDIMZROKJ-QAWGYZMXSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.827 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.493 |
| Compound Name | (3E)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4732322 |
| Inchi | InChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+/t10-/m1/s1 |
| Smiles | CC/C=C/1\C[C@H](OC1=O)/C=C/C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients