metabolite

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-UHFFFAOYNA-N
InChI Identifier
InChI=1/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
Similar Structures

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
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

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 Metabolism

No data on inter-individual variations available

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