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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL322719
CHEMBL322719
Compound Name PIVALATE
ChEMBL Synonyms 2,2-Dimethyl-Propionic Acid
Max Phase 0
Trade Names
Molecular Formula C5H10O2

Additional synonyms for CHEMBL322719 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)C(=O)O
Standard InChI InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
Standard InChI Key IUGYQRQAERSCNH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL322719

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
102.1 102.0681 1.34 1 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.94 - .95 -1.49 0 7 0.54

Structural Alerts

There are no structural alerts for CHEMBL322719

Compound Cross References

ChemSpider ChemSpider:IUGYQRQAERSCNH-UHFFFAOYSA-N
PubChem SID: 144207623
Wikipedia Pivalic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL322719



ACToR 75-98-9
Brenda 134433 21342 104419
ChEBI 45133
eMolecules 531037
EPA CompTox Dashboard DTXSID8026432
FDA SRS 813RE8BX41
Human Metabolome Database HMDB0041992
IBM Patent System 8C1055EC067EEBD2C783CE672EAE4949
LipidMaps LMFA01020073
Mcule MCULE-7166067227
MolPort MolPort-001-779-774
Nikkaji J4.166A
NMRShiftDB 10016778
PDBe PIV
PubChem 6417
PubChem: Thomson Pharma 15321130
SureChEMBL SCHEMBL3613
ZINC ZINC000000007993

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IUGYQRQAERSCNH-UHFFFAOYSA-N spacer
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