Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110050
Identification
Name: 2-carboxy-5-oxo-2,5-dihydrofuran-2-acetate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2-carboxy-2,5-dihydro-5-oxofuran-2-acetate
  • 4-carboxymuconolactone
Chemical Formula: C7H4O6
Average Molecular Weight: 186.0164379252
Monoisotopic Molecular Weight: 186.0164379252
InChI Key: DHCUIDTZCMREHG-ZETCQYMHSA-L
InChI: InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(CC1(OC(C=C1)=O)C([O-])=O)([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct Parent Tricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • 2-furanone
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • dicarboxylic acid dianion (CHEBI:57979)
  • a small molecule (CPD-7737)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass184.1025ChemAxon
logP-3.2719ChemAxon
H-bond acceptors6ChemAxon
H-bond donors0ChemAxon
Rotatable bonds3ChemAxon
PSA106.5600ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity34.1570ChemAxon
Atoms17ChemAxon
Rings1ChemAxon
Heavy atoms13ChemAxon
Hydrogen atoms4ChemAxon
Heteroatoms6ChemAxon
N/O atoms6ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-7737