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
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
MOLSDFPDBSMILESInChI

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
51.1927
Polarizability
20.597861430403892
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.9937745963456138
pKa (strongest acidic)
18.336824648789403
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Precursor Taxonomy

PrecursorFamilyClassSub-class

Spectra

No spectra information available

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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