chempirical

cis-1,3-Cyclohexanedicarboxylic acid

C8H12O4CAS 2305-31-9172.18 g/mol

Open in Covalent MOL file
OOHOOH
Carboxylic acid

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
logP
0.96Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
2305-31-9
SMILES
C1C[C@H](C[C@H](C1)C(=O)O)C(=O)O
InChIKey
XBZSBBLNHFMTEB-OLQVQODUSA-N
InChI
InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)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

1 names
  • 1,3-Cyclohexanedicarboxylic acid, cis-

Work with cis-1,3-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1,3-Cyclohexanedicarboxylic acid3971-31-1Stereo not defined

Similar compounds

Cyclobutanecarboxylic acid3721-95-780 % similar 1,3-Cyclopentanedicarboxylic acid4056-78-480 % similar Cyclopentanecarboxylic acid3400-45-171 % similar 3-Aminocyclohexanecarboxylic acid25912-50-969 % similar Cycloheptanecarboxylic acid1460-16-868 % similar Cyclohexanecarboxylic acid26764-36-368 % similar Cycloundecanecarboxylic acid831-67-468 % similar Cyclohexanecarboxylic acid98-89-568 % 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 Diethyl methylidenemalonate3377-20-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook