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Record Information
Version2.0
Created at2022-09-10 00:14:57 UTC
Updated at2022-09-10 00:14:57 UTC
NP-MRD IDNP0292630
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r)-3-hydroxy-3-methyl-2-oxopentanoic acid
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
(R)-3-Hydroxy-3-methyl-2-oxovaleric acidChEBI
(R)-3-Hydroxy-3-methyl-2-oxovalerateGenerator
(R)-3-Hydroxy-3-methyl-2-oxopentanoic acidGenerator
(R)-3-Hydroxy-3-methyl-2-oxopentanoateGenerator
Chemical FormulaC6H10O4
Average Mass146.1412 Da
Monoisotopic Mass146.05791 Da
IUPAC Name(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid
Traditional Name(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@@](C)(O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1
InChI KeyYJVOWRAWFXRESP-ZCFIWIBFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Branched fatty acid
  • Hydroxy fatty acid
  • Short-chain keto acid
  • Methyl-branched fatty acid
  • Alpha-keto acid
  • Acyloin
  • Fatty acyl
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.03ALOGPS
logP0.77ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.42 m³·mol⁻¹ChemAxon
Polarizability13.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14463
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954026
PDB IDNot Available
ChEBI ID34008
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]