Methyl vaccenate
PubChem CID: 5364432
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| Compound Synonyms | Methyl vaccenate, 6198-58-9, trans-11-Octadecenoic acid methyl ester, Methyl trans-11-octadecenoate, Methyl (E)-octadec-11-enoate, Methyl trans-vaccenate, 11-Octadecenoic acid, methyl ester, METHYL 11-OCTADECENOATE, vaccenic acid methyl ester, 6O9MGA9PP2, trans-Methyl vaccenate, TRANS-11-OCTADECENOICACIDMETHYLESTER, methyl (11E)-octadec-11-enoate, EINECS 217-714-5, EINECS 228-251-3, 1937-63-9, trans-VACCENIC ACID METHYL ESTER, 52380-33-3, DTXSID301316726, VACCENIC ACID, METHYL ESTER, MFCD00064484, VACCENIC ACID METHYL ESTER [MI], 11-OCTADECENOIC ACID, METHYL ESTER, (E)-, TRANS-.DELTA.11-OCTADECENIC ACID METHYL ESTER, trans-11-Octadecanoic Acid Methyl Ester, methyl octadec-11-enoate, UNII-6O9MGA9PP2, delta 11 trans Octadecenoic acid methyl ester, Methyl transvaccenate, Methyl-11-transoctadecenoate, SCHEMBL123510, SCHEMBL123511, (E)-methyl octadec-11-enoate, trans-Vaccenic acid, methyl ester, DTXCID201746558, trans-11-Octadecenoic methyl ester, Methyl (11E)-11-octadecenoate #, Octadec-11-enoic acid, methyl ester, STL451001, trans-11-Octadecenoic acid-methyl ester 10 microg/mL in Cyclohexane, AKOS037645762, HY-134156A, AS-63233, FM137951, CS-0138461, M2309, NS00044309, TRANS-DELTA11-OCTADECENIC ACID METHYL ESTER, Q27265228, Methyl trans-vaccenate, >=99% (capillary GC), liquid |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-octadec-11-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C19H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVVODBCDJBGMJL-CMDGGOBGSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -6.585 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.685 |
| Compound Name | Methyl vaccenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.3157689999999995 |
| Inchi | InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+ |
| Smiles | CCCCCC/C=C/CCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients