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
Similar Structures

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 IDSourceDescriptionView
JP010012MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

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

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