chempirical

Cycloheptane-1,3-dione

C7H10O2CAS 1194-18-9126.15 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C7H10O2
Molar mass
126.15 g/mol
Exact mass
126.0681 Da
logP
1.09Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
1194-18-9
SMILES
C1CCC(=O)CC(=O)C1
InChIKey
DBOVMTXPZWVYAQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c8-6-3-1-2-4-7(9)5-6/h1-5H2

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Names and synonyms

1 names
  • 1 3-Cycloheptanedione 97

Work with Cycloheptane-1,3-dione

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-Cyclohexanedione504-02-986 % similar Cyclohexanone108-94-179 % similar Cycloheptanone502-42-179 % similar Cyclooctanone502-49-879 % similar Cyclopentadecanone502-72-779 % similar Cyclododecanone830-13-779 % similar Cyclopentanone120-92-371 % similar 1,3-Cyclopentanedione3859-41-471 % similar

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

Same formula

2-Methyl-1,3-cyclohexanedione1193-55-1 3,4-Dimethyl-1,2-cyclopentanedione13494-06-9 3,5-Dimethyl-1,2-cyclopentanedione13494-07-0 Methyl 2,4-hexadienoate1515-80-6 2-Acetylcyclopentanone1670-46-8 2-Propen-1-yl 2-butenoate20474-93-5 3-Ethyl-2-hydroxy-2-cyclopenten-1-one21835-01-8 3-Cyclohexene-1-carboxylic acid4771-80-6

Elsewhere

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