Wieland–miescher ketone
Properties
- Molecular formula
- C11H14O2
- Molar mass
- 178.23 g/mol
- Exact mass
- 178.0994 Da
- Melting point
- 41.5–42.5 °C
- Boiling point
- 106–108 °C
- logP
- 2.04Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Identifiers
CAS number
20007-72-1SMILES
CC12CCC(=O)C=C1CCCC2=OInChIKey
DNHDRUMZDHWHKG-UHFFFAOYSA-NInChI
InChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
12 names
- Wieland-Miescher ketone
- 1,6(2H,7H)-Naphthalenedione, 3,4,8,8a-tetrahydro-8a-methyl-
- 3,4,8,8a-Tetrahydro-8a-methyl-1,6(2H,7H)-naphthalenedione
- 9-Methyl-δ5,10-octalin-1,6-dione
- 9-Methyl-1,6-dioxo-1,2,3,4,6,7,8,9-octahydronaphthalene
- 9-Methyl-5(10)-octalin-1,6-dione
- MODX
- (±)-8a-Methyl-1,2,3,4,6,7,8,8a-octahydro-1,6-naphthalenedione
- (R/S)-Wieland-Miescher ketone
- NSC 87581
- (±)-Wieland-Miescher ketone
- 8a-Methyl-3,4,8,8a-tetrahydronaphthalene-1,6(2H,7H)-dione
Work with Wieland–miescher ketone
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Androstenedione63-05-840 % similar
9-Dehydromethyltestosterone1039-17-438 % similar
Adrenosterone382-45-637 % similar
3-Methyl-2-cyclohexen-1-one1193-18-636 % similar
9α-Hydroxyandrost-4-ene-3,17-dione560-62-336 % similar
19-Hydroxyandrostenedione510-64-535 % similar
4,4-Dimethyl-2-cyclohexen-1-one1073-13-834 % similar
3-Amino-2-cyclohexen-1-one5220-49-532 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds