(Z)-2,7,13,13,14,15,15-heptadeuteriooctadec-9-enoic acid
PubChem CID: 10755888
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 7.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2,7,13,13,14,15,15-heptadeuteriooctadec-9-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C18H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQPPMHVWECSIRJ-HIOWUFTPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 15.0 |
| Compound Name | (Z)-2,7,13,13,14,15,15-heptadeuteriooctadec-9-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 289.3 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 289.3 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 289.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.458166417165199 |
| Inchi | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i4D2,5D,6D2,12D,17D |
| Smiles | [2H]C(CCCCC([2H])C(=O)O)C/C=C\CCC([2H])([2H])C([2H])C([2H])([2H])CCC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients