precursor

Showing entry for Geranoate (trans-methyl)

Identification

PhytoHub ID
PHUB000046
Name
Geranoate (trans-methyl)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.263
Monoisotopic Mass
182.13067982
Chemical Formula
C11H18O2
IUPAC Name
methyl geranate
InChI Key
ACOBBFVLNKYODD-CSKARUKUSA-N
InChI Identifier
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
SMILES
COC(=O)\C=C(/C)CCC=C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.76e-01 g/l
LogS (ALOGPS)
-2.69
LogP (ALOGPS)
3.67
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
26.3
Refractivity
55.818599999999996
Polarizability
21.88338568851474
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.794097333724184
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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