chempirical

cis-Aconitic acid

C6H6O6CAS 585-84-2174.11 g/mol

Open in Covalent MOL file
OHOOOHOHO
AlkeneCarboxylic acid

Properties

Molecular formula
C6H6O6
Molar mass
174.11 g/mol
Exact mass
174.0164 Da
Melting point
173 °C
logP
-0.44Crippen estimate
Polar surface area
111.9 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
585-84-2
SMILES
O=C(O)/C=C(/CC(=O)O)C(=O)O
InChIKey
GTZCVFVGUGFEME-IWQZZHSRSA-N
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 1-Propene-1,2,3-tricarboxylic acid, (1Z)-
  • 1-Propene-1,2,3-tricarboxylic acid, (Z)-
  • (1Z)-1-Propene-1,2,3-tricarboxylic acid
  • (Z)-Aconitic acid
  • NSC 227901
  • (Z)-Prop-1-ene-1,2,3-tricarboxylic acid

Work with cis-Aconitic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Oxaloacetic acid328-42-747 % similar Citraconic acid498-23-744 % similar Itaconic acid97-65-444 % similar Aconitic anhydride6318-55-442 % similar Glutaconic acid1724-02-339 % similar 1-Cyclopentene-1-carboxylic acid1560-11-835 % similar Cis,cis-muconic acid1119-72-834 % similar 1-Cyclohexene-1-carboxylic acid636-82-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

trans-Aconitic acid4023-65-8 Isocitric acid lactone4702-32-3 Dehydroascorbic acid490-83-5 Aconitic acid499-12-7 Benzenehexol608-80-0

Elsewhere

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