methyl (Z)-8-hydroxydec-2-en-4,6-diynoate
PubChem CID: 6475135
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| Compound Synonyms | methyl (Z)-8-hydroxydec-2-en-4,6-diynoate, 2-Decene-4,6-diynoic acid, 8-hydroxy-, methyl ester, (2Z)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-8-hydroxydec-2-en-4,6-diynoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQTZHPPDJBRICX-CLFYSBASSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.909 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.342 |
| Compound Name | methyl (Z)-8-hydroxydec-2-en-4,6-diynoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7661267999999999 |
| Inchi | InChI=1S/C11H12O3/c1-3-10(12)8-6-4-5-7-9-11(13)14-2/h7,9-10,12H,3H2,1-2H3/b9-7- |
| Smiles | CCC(C#CC#C/C=C\C(=O)OC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients