chempirical

2,2-Dimethyltetrahydropyran-4-one

C7H12O2CAS 1194-16-7128.17 g/mol

Open in Covalent MOL file
OO
EtherKetone

Properties

Molecular formula
C7H12O2
Molar mass
128.17 g/mol
Exact mass
128.0837 Da
logP
1.14Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
1194-16-7
SMILES
CC1(CC(=O)CCO1)C
InChIKey
BWMNOXJVRHGUQM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-7(2)5-6(8)3-4-9-7/h3-5H2,1-2H3

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Work with 2,2-Dimethyltetrahydropyran-4-one

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

2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one1197-66-654 % similar 3,3-Dimethylcyclohexanone2979-19-339 % similar Tetrahydro-4H-pyran-4-one29943-42-838 % similar cis-Tetrahydro-3A,6A-dimethyl-2,5(1H,3H)-pentalenedione21170-10-537 % similar 1,4-Dioxaspiro[4.5]decan-8-one4746-97-837 % similar 3-Oxotetrahydrofuran22929-52-836 % similar 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one69225-59-835 % similar 3,3,5,5-Tetramethylcyclohexanone14376-79-534 % similar

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

Same formula

3,3-Diethoxy-1-propyne10160-87-9 2-Ethoxy-3,4-dihydro-2H-pyran103-75-3 γ-Heptalactone105-21-5 Isobutyl acrylate106-63-8 6-Heptenoic acid1119-60-4 Cyclopentaneacetic acid1123-00-8 Prenyl acetate1191-16-8 1-(Tetrahydro-2H-pyran-4-yl)ethanone137052-08-5

Elsewhere

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