9-Dodecenoic acid, methyl ester
PubChem CID: 5362755
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| Compound Synonyms | 9-Dodecenoic acid, methyl ester, 39202-17-0, methyl (E)-dodec-9-enoate, METHYL DODEC-9-ENOATE, EC 700-618-7, DTXSID90884816, (E)-9-Dodecenoic acid methyl ester, 9-Dodecenoic acid, methyl ester, (E)-, methyl trans-dodec-9-enoate, SCHEMBL815437, SCHEMBL816605, Methyl (9E)-9-dodecenoate #, DTXCID001024237, METHYL-TRANS-9-DODECENOATE, 55030-26-7, DB-299979, Q63392724, 700-618-7 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-dodec-9-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C13H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUWQEMMRMJGHSA-SNAWJCMRSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.874 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.04 |
| Compound Name | 9-Dodecenoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2747645999999997 |
| Inchi | InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3/b5-4+ |
| Smiles | CC/C=C/CCCCCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients