chempirical

Rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic acid

C8H10O4CAS 2305-26-2170.16 g/mol

Open in Covalent MOL file
OHOOHO
AlkeneCarboxylic acid

Properties

Molecular formula
C8H10O4
Molar mass
170.16 g/mol
Exact mass
170.0579 Da
Melting point
166 °C
Boiling point
106–107 °C (at 0.1 Torr)
logP
0.74Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2305-26-2
SMILES
O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
InChIKey
ILUAAIDVFMVTAU-OLQVQODUNA-N
InChI
InChI=1/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+

Weigh it out

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

Names and synonyms

9 names
  • 4-Cyclohexene-1,2-dicarboxylic acid, (1R,2S)-rel-
  • 4-Cyclohexene-1,2-dicarboxylic acid, cis-
  • cis-4-Cyclohexene-1,2-dicarboxylic acid
  • 1-Cyclohexene-4,5-cis-dicarboxylic acid
  • cis-δ4-Tetrahydrophthalic acid
  • cis-δ4-Cyclohexene-1,2-dicarboxylic acid
  • cis-Cyclohexene-4,5-dicarboxylic acid
  • cis-1,2,3,6-Tetrahydrophthalic acid
  • cis-1,2-Cyclohex-4-enedicarboxylic acid

Work with Rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic 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

3-Cyclopentene-1-carboxylic acid7686-77-364 % similar (±)-trans-1,2-Cyclobutanedicarboxylic acid1124-13-657 % similar trans-1,2-Cyclopentanedicarboxylic acid1461-97-852 % similar 1,2-Cyclohexanedicarboxylic acid1687-30-552 % similar (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-052 % similar (1R,2R)-(-)-1,2-Cyclohexanedicarboxylic acid46022-05-352 % similar cis-1,2-Cyclohexanedicarboxylic acid610-09-352 % similar 3-Cyclohexene-1-carboxylic acid4771-80-652 % similar

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

Same formula

2,6-Dimethoxyhydroquinone15233-65-5 1,4-Diacetoxy-2-butyne1573-17-7 γ-Butyrolactone methacrylate195000-66-9 Ethylene glycol diacrylate26570-48-9 4-Acetoxy-2,5-dimethyl-3(2H)furanone4166-20-5 Diethyl squarate5231-87-8 6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione5617-70-9 Diethyl acetylenedicarboxylate762-21-0

Elsewhere

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