chempirical

1-Eth-1-ynyl-4-(pentyloxy)benzene

C13H16OCAS 79887-16-4188.27 g/mol

Open in Covalent MOL file
O
AlkyneEther

Properties

Molecular formula
C13H16O
Molar mass
188.27 g/mol
Exact mass
188.1201 Da
logP
3.24Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
79887-16-4
SMILES
CCCCCOC1=CC=C(C=C1)C#C
InChIKey
MKSWQHOPSDCVMS-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c1-3-5-6-11-14-13-9-7-12(4-2)8-10-13/h2,7-10H,3,5-6,11H2,1H3

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Work with 1-Eth-1-ynyl-4-(pentyloxy)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

1-Ethynyl-4-(hexyloxy)benzene79887-17-597 % similar 4-Ethoxyphenylacetylene79887-14-266 % similar 4-N-Heptyloxybenzonitrile29147-88-464 % similar 4-(Octyloxy)benzonitrile88374-55-464 % similar 4′-(Pentyloxy)-4-cyanobiphenyl52364-71-361 % similar 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile41424-11-759 % similar 4′-(Heptyloxy)[1,1′-biphenyl]-4-carbonitrile52364-72-459 % similar 4′-(Octyloxy)-4-cyanobiphenyl52364-73-559 % similar

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

Same formula

(((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene1092536-54-3 2-Cyclohexylbenzaldehyde128323-04-6 2-Phenylcycloheptan-1-one14996-78-2 5-Methyl-2-phenyl-2-hexenal21834-92-4 4-(4-Methylphenyl)cyclohexanone40503-90-0 4,4-Dimethyl-1-phenyl-1-penten-3-one538-44-3 Cyclohexyl phenyl ketone712-50-5 2-Benzylcyclohexanone946-33-8

Elsewhere

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