(2Z,5R)-2-but-2-ynylidene-1,6-dioxaspiro[4.4]non-3-ene
PubChem CID: 162980753
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2Z,5R)-2-but-2-ynylidene-1,6-dioxaspiro[4.4]non-3-ene |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMCZMVDAZBWPGJ-GULOHRGCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.17 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.249 |
| Compound Name | (2Z,5R)-2-but-2-ynylidene-1,6-dioxaspiro[4.4]non-3-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2681329999999997 |
| Inchi | InChI=1S/C11H12O2/c1-2-3-5-10-6-8-11(13-10)7-4-9-12-11/h5-6,8H,4,7,9H2,1H3/b10-5-/t11-/m1/s1 |
| Smiles | CC#C/C=C\1/C=C[C@]2(O1)CCCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients