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
Systematic Name
Not Available
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
Similar Structures

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
52.5542
Polarizability
21.34576591918583
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.928368277329806
pKa (strongest acidic)
13.789625367565753
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Phytohub

Food Sources

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

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