1,1-Cyclohexanediacetic acid

C₁₀H₁₆O₄CAS 4355-11-7200.23 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₁₆O₄
Molar mass: 200.23 g/mol
Exact mass: 200.1049 Da
Melting point: 181 °C
Boiling point: 115–133 °C (at 1.5 Torr)
logP: 1.89Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Identifiers

CAS number

4355-11-7

SMILES

O=C(O)CC1(CC(=O)O)CCCCC1

InChIKey

YQPCHPBGAALCRT-UHFFFAOYSA-N

InChI

InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)

Weigh it out

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

Names and synonyms

6 names

NSC 169443
NSC 39839
1,1-Bis(carboxymethyl)cyclohexane
(1-Carboxymethyl-cyclohexyl)-acetic acid
2,2′-(Cyclohexane-1,1-diyl)diacetic acid
2-[1-(Carboxymethyl)cyclohexyl]acetic acid

Work with 1,1-Cyclohexanediacetic 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

1,1-Cyclopentanediacetic acid16713-66-995 % similar 1,1-Cyclohexanediacetic acid monoamide99189-60-374 % similar Gabapentin60142-96-373 % similar 1-(Mercaptomethyl)cyclopropaneacetic acid162515-68-656 % similar 1-Cyanocyclohexaneacetic acid133481-09-153 % similar 1-Adamantaneacetic acid4942-47-650 % similar 3-Azaspiro[5.5]undecane-2,4-dione1130-32-148 % similar 1,1-Cyclohexane diacetic anhydride1010-26-048 % similar

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

Same formula

4-(2-Oxiranylmethoxy)butyl 2-propenoate119692-59-0 D-Camphoric acid124-83-4 Diethyl allylmalonate2049-80-1 1,4-Dipropyl (2Z)-2-butenedioate2432-63-5 Ethyl 4-acetyl-5-oxohexanoate2832-10-2 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-2 Diethyl 1,1-cyclobutanedicarboxylate3779-29-1 Camphoric acid560-09-8

Elsewhere

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