2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione

C₁₃H₂₀O₃CAS 172611-72-2224.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₂₀O₃
Molar mass: 224.30 g/mol
Exact mass: 224.1412 Da
logP: 2.80Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

172611-72-2

SMILES

CC(C)CC(O)=C1C(=O)CC(C)(C)CC1=O

InChIKey

RIEWTRDZPSOAHC-UHFFFAOYSA-N

InChI

InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,14H,5-7H2,1-4H3

Weigh it out

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

Names and synonyms

3 names

1,3-Cyclohexanedione, 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethyl-
IvDde-OH
IvDde (protecting group)

Work with 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione

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

Alpha-ketoisocaproic acid816-66-043 % similar Fmoc-3-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-L-alanine607366-20-139 % similar 3,5,5-Trimethyl-1,2-cyclohexanedione57696-89-638 % similar 3,3-Dimethylglutaric acid4839-46-738 % similar 3-Methylbutanoic acid503-74-238 % similar Fmoc-orn(ivdde)-oh1198321-33-337 % similar Fmoc-D-lys(ivdde)-oh1272755-33-536 % similar (2S)-2-(9H-Fuoren-9-ylmethoxycarbonylamino)-6-((1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene)amino)hexanoic acid204777-78-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl jasmonate1211-29-6 Triethyl orthobenzoate1663-61-2 Nonenylsuccinic anhydride28928-97-4 1-Butoxy-3-phenoxy-2-propanol3102-00-9 Methyl 3-oxo-2-(2-penten-1-yl)cyclopentaneacetate39924-52-2

Elsewhere

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