Neral nitrile
PubChem CID: 1551245
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| Compound Synonyms | Neral nitrile, 31983-27-4, (2Z)-3,7-dimethylocta-2,6-dienenitrile, (Z)-3,7-DIMETHYL-2,6-OCTADIENENITRILE, 2,6-Octadienenitrile, 3,7-dimethyl-, (2Z)-, H0A28Q5S6U, DTXSID0044816, 2,6-Octadienenitrile, 3,7-dimethyl-, (Z)-, EINECS 250-883-3, cis-3,7-Dimethyl-2,6-octadienenitrile, (Z)-3,7-Dimethylocta-2,6-dienenitrile, DTXCID8024816, UNII-H0A28Q5S6U, Neryl nitrile, SCHEMBL1472323, CHEMBL3188973, Tox21_301273, NCGC00256282-01, (2Z)-3,7-Dimethyl-2,6-octadienenitrile, CAS-31983-27-4, NS00084434, (3E)-4,7-Dimethyl-3,6-octadienenitrile #, Q27279405 |
|---|---|
| Topological Polar Surface Area | 23.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-3,7-dimethylocta-2,6-dienenitrile |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C10H15N |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLCSDJLATUNSSI-YFHOEESVSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.909 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.838 |
| Compound Name | Neral nitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 149.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 149.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 149.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6399694000000005 |
| Inchi | InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7- |
| Smiles | CC(=CCC/C(=C\C#N)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all