6-Octenoic acid, 3,7-dimethyl-, methyl ester, (S)-
PubChem CID: 11745305
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| Compound Synonyms | 6-Octenoic acid, 3,7-dimethyl-, methyl ester, (S)-, 56994-89-9, METHYL (3S)-3,7-DIMETHYLOCT-6-ENOATE, (s)-methyl citronellate, (S)-(-)-methyl citronellate, DTXSID10471661, CHEBI:167342, ZFLPOPCZMXGUOJ-JTQLQIEISA-N, (S)-(-)-Citronellic acid, methyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (3S)-3,7-dimethyloct-6-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFLPOPCZMXGUOJ-JTQLQIEISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.614 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.572 |
| Compound Name | 6-Octenoic acid, 3,7-dimethyl-, methyl ester, (S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6970298 |
| Inchi | InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3/t10-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)CC(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients