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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

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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