chempirical

1-Ethynyl-4-(hexyloxy)benzene

C14H18OCAS 79887-17-5202.30 g/mol

Open in Covalent MOL file
O
AlkyneEther

Properties

Molecular formula
C14H18O
Molar mass
202.30 g/mol
Exact mass
202.1358 Da
logP
3.63Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6

Identifiers

CAS number
79887-17-5
SMILES
C#Cc1ccc(OCCCCCC)cc1
InChIKey
KBIJVGKRGIADQH-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O/c1-3-5-6-7-12-15-14-10-8-13(4-2)9-11-14/h2,8-11H,3,5-7,12H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-ethynyl-4-(hexyloxy)-
  • 4-(Hexyloxy)phenylacetylene
  • 1-Ethynyl-4-hexyloxybenzene
  • 1-Eth-1-ynyl-4-(hexyloxy)benzene

Work with 1-Ethynyl-4-(hexyloxy)benzene

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

4-(Octyloxy)benzonitrile88374-55-467 % similar 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile41424-11-762 % similar 4′-(Heptyloxy)[1,1′-biphenyl]-4-carbonitrile52364-72-462 % similar 4′-(Octyloxy)-4-cyanobiphenyl52364-73-562 % similar 4′-(Pentyloxy)-4-cyanobiphenyl52364-71-359 % similar 4-(Heptyloxy)phenol13037-86-058 % similar 4-(Hexyloxy)phenol18979-55-058 % similar 1-Bromo-4-(hexyloxy)benzene30752-19-358 % similar

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

Same formula

Amylcinnamaldehyde122-40-7 1-(4-Cyclohexylphenyl)ethanone18594-05-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook