Identification

PhytoHub ID
PHUB001005
Name
Myrcene-3(10)-glycol
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-ethenyl-6-methylhept-5-ene-1,2-diol
InChI Key
OFWOMCSHJWTBGF-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H18O2/c1-4-10(12,8-11)7-5-6-9(2)3/h4,6,11-12H,1,5,7-8H2,2-3H3
SMILES
CC(C)=CCCC(O)(CO)C=C
Structure

Calculated Properties

Solubility (ALOGPS)
6.41e+00 g/l
LogS (ALOGPS)
-1.42
LogP (ALOGPS)
1.42
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
40.46
Refractivity
51.750299999999996
Polarizability
20.180909745089227
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.090681578729882
pKa (strongest acidic)
13.576488067165581
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
MyrceneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Myrcene Myrcene-3(10)-glycolrabbiturineNot AvailableC10H18O2170.13067982 Publications
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