10-Heptadecen-8-ynoic acid, methyl ester, (E)-
PubChem CID: 5367407
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| Compound Synonyms | methyl (E)-heptadec-10-en-8-ynoate, 10-Heptadecen-8-ynoic acid, methyl ester, (E)-, 16714-85-5, SCHEMBL21544528, QSOXHGWBNRSJPE-CMDGGOBGSA-N, Methyl (10E)-10-heptadecen-8-ynoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-heptadec-10-en-8-ynoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSOXHGWBNRSJPE-CMDGGOBGSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -5.812 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.205 |
| Compound Name | 10-Heptadecen-8-ynoic acid, methyl ester, (E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6929032 |
| Inchi | InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h8-9H,3-7,12-17H2,1-2H3/b9-8+ |
| Smiles | CCCCCC/C=C/C#CCCCCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients