Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, (1R,2S)-
PubChem CID: 11381345
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| Compound Synonyms | Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, (1R,2S)-, 678186-52-2, DTXSID60464184, Methyl cis-9,10-methyleneoctadecanoate, Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, cis-, SCHEMBL2505318, DTXCID90415003, WKDUVICSOMXTKJ-RBUKOAKNSA-N, PD077083, methyl 9(r),10(s)-methyleneoctadecanoate, Methyl 8-(2-octylcyclopropyl)octanoate, cis-, cis-9,10-Methyleneoctadecanoic Acid methyl ester, methyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C20H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKDUVICSOMXTKJ-RBUKOAKNSA-N |
| Fcsp3 | 0.95 |
| Logs | -6.786 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.225 |
| Compound Name | Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, (1R,2S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9508364 |
| Inchi | InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1 |
| Smiles | CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all