Metabolite 2-n-Propyl-4-oxopentanoic acid

Name
2-n-Propyl-4-oxopentanoic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 158.195
Monoisotopic: 158.094294314
Chemical Formula
C8H14O3
InChI Key
HJRMYVTYHORJKC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)
IUPAC Name
4-oxo-2-propylpentanoic acid
SMILES
CCCC(CC(C)=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9200000000-1bf9135c5fdb356b89f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9300000000-1fc51d6ca501bc015a31
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-6aca822014e710209229
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014m-9300000000-b7a6835e7ad72ad13f67
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bd-9000000000-4c3a70aa25fd5b50083d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-7e1a72fe4848422bc17b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-62045e2ed6bfc8185c59
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.3952534
predicted
DarkChem Lite v0.1.0
[M-H]-138.3637534
predicted
DarkChem Lite v0.1.0
[M-H]-130.59201
predicted
DeepCCS 1.0 (2019)
[M+H]+140.8801534
predicted
DarkChem Lite v0.1.0
[M+H]+140.4375534
predicted
DarkChem Lite v0.1.0
[M+H]+133.97212
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.9952534
predicted
DarkChem Lite v0.1.0
[M+Na]+138.7756534
predicted
DarkChem Lite v0.1.0
[M+Na]+142.7571
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060683
KEGG Compound
C16655
ChemSpider
2962072
ChEBI
80641
ChEMBL
CHEMBL3706508
Predicted Properties
PropertyValueSource
Water Solubility8.95 mg/mLALOGPS
logP1.14ALOGPS
logP1.36Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.63Chemaxon
pKa (Strongest Basic)-7.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity40.86 m3·mol-1Chemaxon
Polarizability16.91 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon