chempirical

Buparvaquone

C21H26O3CAS 88426-33-9326.44 g/mol

Open in Covalent MOL file
HOOO
AlkeneKetone

Properties

Molecular formula
C21H26O3
Molar mass
326.44 g/mol
Exact mass
326.1882 Da
logP
5.12Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
88426-33-9
SMILES
CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1
InChIKey
KLLIVCPQDTYMLC-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,24H,8-12H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1,4-Naphthalenedione, 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy-
  • 2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione
  • Butalex

Work with Buparvaquone

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

Lapachol84-79-747 % similar 4-tert-Butylcyclohexanecarboxylic acid5451-55-837 % similar trans-4-tert-Butylcyclohexanecarboxylic acid943-29-337 % similar Atovaquone95233-18-436 % similar 3-(1,1-Dimethylethyl)hexanedioic acid10347-88-333 % similar β-Lapachone4707-32-832 % similar Bis(4-tert-butylcyclohexyl) peroxydicarbonate15520-11-331 % similar Vitamin K12001-79-530 % similar

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

Same formula

Octabenzone1843-05-6 [4-[(2-Ethylhexyl)oxy]-2-hydroxyphenyl]phenylmethanone2549-90-8 Acitretin55079-83-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook