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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

Structural Alerts

There are no structural alerts for CHEMBL322719

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

Compound Cross References

ChemSpider ChemSpider:IUGYQRQAERSCNH-UHFFFAOYSA-N
Wikipedia Pivalic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL322719



ACToR 75-98-9
ChEBI 45133
eMolecules 531037
FDA SRS 813RE8BX41
Human Metabolome Database HMDB41992
IBM Patent System 8C1055EC067EEBD2C783CE672EAE4949
IBM Patents WO2003097609A1 WO1998041559A1 US4616002 US20090167830 EP1700856A1 EP0062919A1 US20040204500 EP0300828B1 EP0771565A2 WO2010144345A1 WO1997022597A1 EP1893767A1 EP1314725B1 EP0350315A1 US20090247750 US20070244168 US20030125376 US20100291460 EP1448187A2 EP0727419B1 US7678740 US6248919 WO2000015636A1 US4293633 EP1849760A1 US7108951 EP0838224A3 US6020334 US20060258737 EP1796505B1 EP0734386A1 US7186716 EP0323807A2 US4973656 US20040133036 WO2009016269A1 US7504401 EP0400746B1 EP0376637B1 US3962275 EP0427248A3 WO2010059215A1 WO1998021340A1 WO2006024545A1 US5053502 EP0224292A1 WO1996038451A1 US7563831 EP1535889A1 US5244908 EP1629016A1 US4735957 US7521158 US20060141383 US6142363 US6232334 US20100130511 US6130223 EP1828207A1 US20060241111 WO2007073002A1 WO1999055664A1 WO2004096795A2 EP0436157A1 EP0554400A1 WO2001093684A2 US7083655 EP1572670A1 WO2005051293A2 US6583114 US20020183315 WO2006078986A2 WO2004030670A1 US7714137 US20070185116 EP1398021A1 EP1948599A1 US7645778 EP0678546B1 US20040185509 US20040044045 US6613776 WO2008021871A2 US4550117 US6759178 EP1508611A2 EP0145650A1 EP1313696A2 WO2009079412A2 WO2007108495A1 US4430499 WO2005117846A2 US7371708 US20080076043 WO2007041633A1 EP1118644B1 US20020018974 US4351915 EP1846437A1 WO2010141768A2
Mcule MCULE-7166067227
MolPort MolPort-001-779-774
Nikkaji J4.166A
NMRShiftDB 10016778
PDBe PIV
PubChem 6417
PubChem: Thomson Pharma 15321130
SureChEMBL SCHEMBL3613

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