Identification

PhytoHub ID
PHUB000985
Name
Tolylacrylic acid (alpha-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
2-(4-methylphenyl)prop-2-enoic acid
InChI Key
SPMMMKHRSINRIN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H10O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6H,2H2,1H3,(H,11,12)
SMILES
CC1=CC=C(C=C1)C(=C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.32e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
2.66
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
46.78470000000001
Polarizability
17.360448040324464
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.381936519929073
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Cymene-pTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Styrenes
Direct Parent Name
Styrenes
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Toluenes"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Styrene", "Toluene"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
Cymene-pCommon thymeHerbs and Spices PublicationsShow
Cymene-pGrape wineBeverages, Alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cymene-p Tolylacrylic acid (alpha-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H10O2162.068079562 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back