precursor

Showing entry for 3,7-dimethylocta-1,7-dien-3,6-diol

Identification

PhytoHub ID
PHUB000024
Name
3,7-dimethylocta-1,7-dien-3,6-diol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
2,6-dimethylocta-1,7-diene-3,6-diol
InChI Key
HZHJGFRDKJPQPV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3
SMILES
CC(=C)C(O)CCC(C)(O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.55e+00 g/l
LogS (ALOGPS)
-1.57
LogP (ALOGPS)
1.28
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
40.46
Refractivity
50.6496
Polarizability
19.46650353357313
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9285638879007285
pKa (strongest acidic)
14.36716394908944
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 Online Resources

Record IDSourceDescriptionView
JP008388MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

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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