Methyl trans-6-Octadecenoate
PubChem CID: 5366845
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| Compound Synonyms | Methyl trans-6-Octadecenoate, 14620-36-1, METHYL 6-OCTADECENOATE, METHYL 6-TRANS-OCTADECENOATE, methyl (E)-octadec-6-enoate, 6-Octadecenoic acid, methyl ester, 52355-31-4, Petroselaidic Acid Methyl Ester, Methyl trans-6-Octadecenoate (10mg/mL in Heptane), MFCD00056193, Methyl Petroselaidate, methyl petro-selinate, Methyltrans-6-Octadecenoate, (E)-methyl octadec-6-enoate, SCHEMBL8982931, Methyl (6E)-6-octadecenoate #, trans-Petroselinic Acid methyl ester, trans-6-octadecenoic acidmethyl ester, Methyl petroselinate, >=99%, liquid, HY-W127379, trans-6-Octadecenoic Acid Methyl Ester, CS-0185616, M2310, T72212 |
|---|---|
| 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-6-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C19H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRTVDKVXAFJVRU-BUHFOSPRSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -6.585 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.685 |
| Compound Name | Methyl trans-6-Octadecenoate |
| 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 | -5.126769 |
| 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/h13-14H,3-12,15-18H2,1-2H3/b14-13+ |
| Smiles | CCCCCCCCCCC/C=C/CCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients