Bicyclo(2.2.1)heptane-1,4-dicarboxylic acid

C9H12O4CAS 15544-51-1184.19 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C9H12O4
Molar mass
184.19 g/mol
Exact mass
184.0736 Da
logP
1.11Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
15544-51-1
SMILES
C1CC2(CCC1(C2)C(=O)O)C(=O)O
InChIKey
XTHLMMQPSUSPPS-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)

Weigh it out

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Names and synonyms

1 names
  • Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid

Work with Bicyclo(2.2.1)heptane-1,4-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

1,3,5,7-Adamantanetetracarboxylic acid100884-80-878 % similar Bicyclo(1.1.1)pentane-1,3-dicarboxylic acid56842-95-678 % similar Bicyclo[2.2.2]octane-1,4-dicarboxylic acid711-02-478 % similar 1,3-Adamantanedicarboxylic acid39269-10-856 % similar 1,1-Cyclopropanedicarboxylic acid598-10-752 % similar 3-Chloro-2,2-bis(chloromethyl)propanoic acid17831-70-852 % similar 1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate18720-35-950 % similar 3-(Methoxycarbonyl)bicyclo(1.1.1)pentane-1-carboxylic acid83249-10-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4,6-Trimethoxyphenol20491-92-3 2,3-Dimethoxy-5-methyl-1,4-benzenediol3066-90-8 Syringyl alcohol530-56-3 3,4,5-Trimethoxyphenol642-71-7

Elsewhere

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