precursor
Showing entry for 3,7-dimethyloct-1-en-3,6,7-triol
Identification
- PhytoHub ID
- PHUB000022
- Name
- 3,7-dimethyloct-1-en-3,6,7-triol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 188.267
- Monoisotopic Mass
- 188.141244504
- Chemical Formula
- C10H20O3
- IUPAC Name
- 2,6-dimethyloct-7-ene-2,3,6-triol
- InChI Key
- CNYFGLAROLNGDG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3
- SMILES
CC(C)(O)C(O)CCC(C)(O)C=C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.96e+01 g/l
- LogS (ALOGPS)
- -0.80
- LogP (ALOGPS)
- 0.51
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 60.69
- Refractivity
- 52.554199999999994
- Polarizability
- 21.371009954825656
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.928368277329806
- pKa (strongest acidic)
- 13.789625367565751
External Links
- PubChem
- 15241411
- Chemistry Dashboard
- DTXSID60570395
Taxonomy
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Grape | Fruit, Berries | Publications | Show | |
Grape wine | Beverages, Alcoholic | Publications | Show |
Metabolism
No metabolism information available