chempirical

Cyclohexanediacetic acid

C10H16O4CAS 4355-11-7200.23 g/mol

Open in Covalent MOL file
OOHOHO
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 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

7 names
  • 1,1-Cyclohexanediacetic acid
  • 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 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 3,3,6,6-Tetramethoxycyclohexa-1,4-diene15791-03-4 1,4-Cyclohexanedione bis(ethylene ketal)183-97-1 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

Elsewhere

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