(2Z)-2,6-Dimethyl-2,7-octadiene-1,6-diol
PubChem CID: 5352452
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| Compound Synonyms | cis-8-Hydroxylinalool, (Z)-2,6-Dimethyl-2,7-octadien-1,6-diol, (2Z)-2,6-Dimethyl-2,7-octadiene-1,6-diol, 2,7-Octadiene-1,6-diol, 2,6-dimethyl-, (Z)-, (Z)-8-Hydroxylinalol, (2Z)-2,6-dimethylocta-2,7-diene-1,6-diol, SCHEMBL8424939, NSMIMJYEKVSYMT-TWGQIWQCSA-, CHEBI:177376, NSMIMJYEKVSYMT-TWGQIWQCSA-N, 2,6-Dimethyl-2(Z),7-octadiene-1,6-diol, 2,6-Dimethylocta-cis-2,7-diene-1,6-diol, cis-3,7-Dimethyl-1,6-octadiene-3,8-diol, (Z)-2,6-Dimethylocta-2,7-diene-1,6-diol, (Z)-2,6-Dimethy1-2,7-octadiene-1,6-diol, InChI=1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | 2,6-dimethylocta-cis-2,7-diene-1,6-diol is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. 2,6-dimethylocta-cis-2,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-cis-2,7-diene-1,6-diol can be found in papaya, which makes 2,6-dimethylocta-cis-2,7-diene-1,6-diol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2,6-dimethylocta-2,7-diene-1,6-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSMIMJYEKVSYMT-TWGQIWQCSA-N |
| Fcsp3 | 0.6 |
| Logs | -0.979 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.947 |
| Compound Name | (2Z)-2,6-Dimethyl-2,7-octadiene-1,6-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.6491623999999998 |
| Inchi | InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6- |
| Smiles | C/C(=C/CCC(C)(C=C)O)/CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all