2-vinyl-2-methyl-tetrahydrofuran-5-one
precursor
Showing entry for 2-vinyl-2-methyl-tetrahydrofuran-5-one
Identification
- PhytoHub ID
- PHUB000021
- Name
- 2-vinyl-2-methyl-tetrahydrofuran-5-one
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 126.155
- Monoisotopic Mass
- 126.068079562
- Chemical Formula
- C7H10O2
- IUPAC Name
- 5-ethenyl-5-methyloxolan-2-one
- InChI Key
- QESPSAHXYXIGBG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3
- SMILES
CC1(CCC(=O)O1)C=C
- Structure
Structure for 2-vinyl-2-methyl-tetrahydrofuran-5-one
Calculated Properties
- Solubility (ALOGPS)
- 9.66e+00 g/l
- LogS (ALOGPS)
- -1.12
- LogP (ALOGPS)
- 1.49
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 26.3
- Refractivity
- 33.779199999999996
- Polarizability
- 13.190702810126563
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.0617137391233475
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP010012 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show |
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