chempirical

Ligustilide

C12H14O2CAS 4431-01-0190.24 g/mol

Open in Covalent MOL file
OO
AlkeneEsterLactone

Properties

Molecular formula
C12H14O2
Molar mass
190.24 g/mol
Exact mass
190.0994 Da
logP
2.87Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
4431-01-0
SMILES
CCCC=C1OC(=O)C2=C1CCC=C2
InChIKey
IQVQXVFMNOFTMU-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-
  • 1,5-Cyclohexadiene-1-carboxylic acid, 2-(1-hydroxy-1-pentenyl)-, γ-lactone
  • Phthalide, 3-butylidene-4,5-dihydro-
  • 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone
  • 3-Butylidene-4,5-dihydrophthalide
  • 3-Butylidene-4,5-dihydro-2-benzofuran-1-one

Work with Ligustilide

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

Senkyunolide I94596-28-847 % similar Levistolide A88182-33-637 % similar Methyl 2-hexenoate2396-77-236 % similar 3-Hepten-2-one1119-44-435 % similar Ethyl trans-2-hexenoate27829-72-735 % similar 2-Hexenoic acid1191-04-434 % similar trans-2-Hexenoic acid13419-69-734 % similar Oleic anhydride24909-72-631 % similar

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

Same formula

Cinnamyl propionate103-56-0 1-(4-Methoxyphenyl)-1-penten-3-one104-27-8 4-(4′-Hydroxyphenyl)cyclohexanone105640-07-1 4-Vinylbenzyl glycidyl ether113538-80-0 1-Methyl-7-methoxy-2-tetralone1204-23-5 Ethyl 3-(4-methylphenyl)-2-propenoate20511-20-0 3-[4-(1-Methylethyl)phenyl]-2-propenoic acid3368-21-6 Benzyl tiglate37526-88-8

Elsewhere

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