(not+/-)-trans-Nerolidol
PubChem CID: 157010111
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| Compound Synonyms | ( not+/-)-trans-Nerolidol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Description | (±)-trans-nerolidol is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle (±)-trans-nerolidol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-trans-nerolidol is a citrus, floral, and flower tasting compound found in ginger, hyssop, and pepper (spice), which makes (±)-trans-nerolidol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E)-3,7-dimethylundeca-1,6,10-trien-3-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | JIFKIUVSUFVKTE-ZRDIBKRKSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 7.0 |
| Synonyms | (±)-1,6,10-Farnesatrien-3-ol, (±)-trans-Nerolidol, (6E)-Nerolidol, (E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, (E)-Nerolidol, 1-Geranyl-2-methyl-3-buten-2-ol, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (6E)-, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)-, trans-Nerolidol |
| Compound Name | (not+/-)-trans-Nerolidol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0838715999999997 |
| Inchi | InChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+ |
| Smiles | C/C(=C\CCC(C)(C=C)O)/CCC=C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all