chempirical

1,4-Cyclohexanedicarboxylic acid

C8H12O4CAS 619-81-8172.18 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
Melting point
168–170 °C
logP
0.96Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
s, sin SMILES atom order

Identifiers

CAS number
619-81-8
SMILES
O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1
InChIKey
PXGZQGDTEZPERC-OLQVQODUNA-N
InChI
InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(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

4 names
  • 1,4-Cyclohexanedicarboxylic acid, cis-
  • cis-1,4-Cyclohexanedicarboxylic acid
  • cis-Hexahydroterephthalic acid
  • 1,4-cis-Cyclohexanedicarboxylic acid

Work with 1,4-Cyclohexanedicarboxylic 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

trans-1,4-Cyclohexanedicarboxylic acid619-82-9100 % similar Cyclopentanecarboxylic acid3400-45-178 % similar Cyclobutanecarboxylic acid3721-95-778 % similar 1,3-Cyclopentanedicarboxylic acid4056-78-478 % similar 4-Hydroxycyclohexanecarboxylic acid17419-81-775 % similar trans-4-Hydroxycyclohexanecarboxylic acid3685-26-575 % similar Cycloheptanecarboxylic acid1460-16-874 % similar Cyclohexanecarboxylic acid98-89-574 % similar

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

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 (3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one32233-40-2 1,3-Cyclohexanedicarboxylic acid3971-31-1

Elsewhere

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