3,7-dimethylocta-1-en-3,7-diol
Showing entry for 3,7-dimethylocta-1-en-3,7-diol
Identification
- PhytoHub ID
- PHUB000025
- Name
- 3,7-dimethylocta-1-en-3,7-diol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 172.268
- Monoisotopic Mass
- 172.146329884
- Chemical Formula
- C10H20O2
- IUPAC Name
- 2,6-dimethyloct-7-ene-2,6-diol
- InChI Key
- SRPFYGUVQUDURC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3
- SMILES
CC(C)(O)CCCC(C)(O)C=C
- Structure
Structure for 3,7-dimethylocta-1-en-3,7-diol
Calculated Properties
- Solubility (ALOGPS)
- 3.28e+00 g/l
- LogS (ALOGPS)
- -1.72
- LogP (ALOGPS)
- 1.65
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 40.46
- Refractivity
- 51.192699999999995
- Polarizability
- 20.558466958453486
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.9937745963456137
- pKa (strongest acidic)
- 18.336824648789403
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available