chempirical

3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol

C15H24OCAS 5208-93-5220.36 g/mol

Open in Covalent MOL file
OH
AlcoholAlkene

Properties

Molecular formula
C15H24O
Molar mass
220.36 g/mol
Exact mass
220.1827 Da
Boiling point
11315 °C (at 2 Torr)
logP
4.01Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
5208-93-5
SMILES
C=CC(C)(O)C=CC1=C(C)CCCC1(C)C
InChIKey
PZGYHDPZANRCSM-UHFFFAOYSA-N
InChI
InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3

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Names and synonyms

7 names
  • 1,4-Pentadien-3-ol, 3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
  • Vinylionol
  • 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-1,4-pentadien-3-ol
  • Vinyl-β-ionol
  • 3-Methyl-3-hydroxy-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadiene
  • 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-1,4-dien-3-ol
  • 3-Methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol

Work with 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol

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-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one14901-07-650 % similar β-Ionone79-77-650 % similar β-Cyclocitral432-25-748 % similar β-Carotene7235-40-747 % similar Vitamin A11103-57-443 % similar Retinol68-26-843 % similar Retinal116-31-442 % similar Retinoic acid302-79-441 % similar

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

Same formula

1-Nonyl-4-phenol104-40-5 Santalol11031-45-1 Caryophyllene oxide1139-30-6 Butylated hydroxytoluene128-37-0 Spathulenol6750-60-3

Elsewhere

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