Geranoate (trans-methyl)
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
Structure for Geranoate (trans-methyl)
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
External Links
- PubChem
- 5365910
- Chemistry Dashboard
- DTXSID40274147
- KNApSAcK
- C00035130
Taxonomy
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show |
Metabolism
No metabolism information available