Isocyclocitral

C₂₀H₃₂O₂CAS 1335-66-6304.47 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₂₀H₃₂O₂
Molar mass: 304.47 g/mol
Exact mass: 304.2402 Da
logP: 4.85Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H317 May cause an allergic skin reactionSensitization, Skin

Harmonised EU classification (CLP Annex VI, index 605-043-00-4[14]), via PubChem.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

1335-66-6

SMILES

CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C

InChIKey

AEXLFXYEFLKADK-UHFFFAOYSA-N

InChI

InChI=1S/2C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11;1-7-4-8(2)10(6-11)9(3)5-7/h2*4,6,8-10H,5H2,1-3H3

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Work with Isocyclocitral

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

Triplal68039-49-645 % similar 2,3-Dimethylpentanal32749-94-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1α-Methyl-5α-androstan-17β-ol-3-one1424-00-6 Arachidonic acid506-32-1 Methandriol521-10-8 Mestanolone521-11-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook