Metabolite 2-Propylsuccinic acid

Name
2-Propylsuccinic acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 160.1678
Monoisotopic: 160.073558872
Chemical Formula
C7H12O4
InChI Key
QLTZBYGZXPKHLF-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
IUPAC Name
2-propylbutanedioic acid
SMILES
CCCC(CC(O)=O)C(O)=O
Reactions
External Links
KEGG Compound
C16657
ChemSpider
10467181
ChEBI
80643
Predicted Properties
PropertyValueSource
Water Solubility17.8 mg/mLALOGPS
logP0.56ALOGPS
logP1.03ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.31 m3·mol-1ChemAxon
Polarizability15.87 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon