chempirical

Bakuchiol

C18H24OCAS 10309-37-2256.39 g/mol

Open in Covalent MOL file
OH
AlkenePhenol

Properties

Molecular formula
C18H24O
Molar mass
256.39 g/mol
Exact mass
256.1827 Da
Boiling point
145–147 °C (at 0.7 Torr)
logP
5.34Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
6
Stereocentres
Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
10309-37-2
SMILES
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C
InChIKey
LFYJSSARVMHQJB-QIXNEVBVSA-N
InChI
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl]-
  • Phenol, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)-, [S-(E)]-
  • Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl]-
  • 4-[(1E,3S)-3-Ethenyl-3,7-dimethyl-1,6-octadien-1-yl]phenol
  • Drupanol
  • (+)-Bakuchiol
  • (S)-(+)-Bakuchiol
  • UP 256
  • (S)-Bakuchiol
  • Bakutrol
  • Sytenol A

Work with Bakuchiol

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

(-)-Linalool126-91-043 % similar 3,7-Dimethyl-1,6-octadien-3-ol78-70-643 % similar Geranyllinalool1113-21-937 % similar trans-Nerolidol40716-66-337 % similar Nerolidol7212-44-437 % similar Isobavachalcone20784-50-335 % similar Linalyl acetate115-95-735 % similar (4-Hydroxybenzylidene)acetone3160-35-835 % similar

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

Elsewhere

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