(S)-(+)-Ketopinic acid

C₁₀H₁₄O₃CAS 40724-67-2182.22 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₀H₁₄O₃
Molar mass: 182.22 g/mol
Exact mass: 182.0943 Da
logP: 1.47Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 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

40724-67-2

SMILES

CC1([C@@H]2CC[C@]1(C(=O)C2)C(=O)O)C

InChIKey

WDODWBQJVMBHCO-LDWIPMOCSA-N

InChI

InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1

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Names and synonyms

1 names

(1S)-(+)-Ketopinic acid

Work with (S)-(+)-Ketopinic 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

(±)-Camphor21368-68-353 % similar (-)-Camphor464-48-253 % similar (+)-Camphor464-49-353 % similar Camphor76-22-253 % similar Camphorsulfonic acid3144-16-945 % similar (-)-Camphorsulfonic acid35963-20-345 % similar Camphorsulfonic acid5872-08-245 % similar Camphor-10-sulfonyl chloride21286-54-442 % similar

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

Same formula

1,1-Cyclohexane diacetic anhydride1010-26-0 3-(Benzyloxy)-1,2-propanediol13071-59-5 Vanillyl ethyl ether13184-86-6 2-(Phenylmethoxy)-1,3-propanediol14690-00-7 3-(Benzyloxy)propane-1,2-diol17325-85-8 2-Acetyldimedone1755-15-3 Anisaldehyde dimethyl acetal2186-92-7 Dihydroconiferyl alcohol2305-13-7

Elsewhere

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