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

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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