Atractylodin

C₁₃H₁₀OCAS 55290-63-6182.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₀O
Molar mass: 182.22 g/mol
Exact mass: 182.0732 Da
Melting point: 52 °C
logP: 2.88Crippen estimate
Polar surface area: 13.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1
Double bonds: E, EE/Z, in SMILES order

Hazards

H411 Toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

55290-63-6

SMILES

C/C=C/C#CC#C/C=C/c1ccco1

InChIKey

GRBKWAXRYIITKG-QFMFQGICSA-N

InChI

InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+

Weigh it out

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

Names and synonyms

5 names

Furan, 2-(1E,7E)-1,7-nonadiene-3,5-diyn-1-yl-
Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-
Furan, 2-(1E,7E)-1,7-nonadiene-3,5-diynyl-
2-(1E,7E)-1,7-Nonadiene-3,5-diyn-1-ylfuran
Atractydin

Work with Atractylodin

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

2-Furanacrolein623-30-342 % similar Furfurylideneacetone623-15-441 % similar Furfural98-01-138 % similar Furylacrylic acid539-47-938 % similar 2-(2-Nitroethenyl)furan699-18-338 % similar 2-Methyl-3-(2-furyl)acrolein874-66-834 % similar

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

Same formula

Benzophenone119-61-9 [1,1′-Biphenyl]-2-carboxaldehyde1203-68-5 [1,1′-Biphenyl]-3-carboxaldehyde1204-60-0 Fluorenol1689-64-1 [1,1′-Biphenyl]-4-carboxaldehyde3218-36-8 Xanthene92-83-1

Elsewhere

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