4,7-Dimethyl-5-decyn-4,7-diol

C₁₂H₂₂O₂CAS 126-87-4198.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₂₂O₂
Molar mass: 198.31 g/mol
Exact mass: 198.1620 Da
logP: 2.09Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Identifiers

CAS number

126-87-4

SMILES

CCCC(C)(C#CC(C)(CCC)O)O

InChIKey

HCKFFIBKYQSDRD-UHFFFAOYSA-N

InChI

InChI=1S/C12H22O2/c1-5-7-11(3,13)9-10-12(4,14)8-6-2/h13-14H,5-8H2,1-4H3

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Names and synonyms

1 names

4,7-Dimethyl-5-decyne-4,7-diol

Work with 4,7-Dimethyl-5-decyn-4,7-diol

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

3,6-Dimethyl-4-octyne-3,6-diol78-66-057 % similar 2-Methyl-2-pentanol590-36-346 % similar 2,4,7,9-Tetramethyl-5-decyne-4,7-diol126-86-344 % similar 3-Methyl-1-pentyn-3-ol77-75-839 % similar 4,4-Dimethyl heptane1068-19-539 % similar 2,2-Dimethylpentane590-35-239 % similar 3-Ethyl-3-hexanol597-76-238 % similar 2-Methyl-2-hexanol625-23-038 % similar

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

Same formula

Methyl 10-undecenoate111-81-9 Citronellyl acetate150-84-5 Menthyl acetate16409-45-3 ε-Dodecalactone16429-21-3 1-Octen-3-yl butyrate16491-54-6 [1,1′-Bicyclohexyl]-4,4′-diol20601-38-1 γ-Dodecalactone2305-05-7 Menthyl acetate2623-23-6

Elsewhere

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