chempirical

3,4-Dimethyl-1-pentyn-3-ol

C7H12OCAS 1482-15-1112.17 g/mol

Open in Covalent MOL file
OH
AlcoholAlkyne

Properties

Molecular formula
C7H12O
Molar mass
112.17 g/mol
Exact mass
112.0888 Da
logP
1.03Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
1482-15-1
SMILES
CC(C)C(C)(C#C)O
InChIKey
DZNLEQBXXLGELU-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-5-7(4,8)6(2)3/h1,6,8H,2-4H3

Weigh it out

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Work with 3,4-Dimethyl-1-pentyn-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

2-Methyl-1-phenyl-3-butyne-1,2-diol2033-94-544 % similar 2-Methylbut-3-yn-2-ol115-19-540 % similar 3,5-Dimethyl-1-hexyn-3-ol107-54-039 % similar 3,6-Dimethyl-1-heptyn-3-ol19549-98-538 % similar 2,3,4-Trimethyl-3-pentanol3054-92-036 % similar 3-Methyl-1-pentyn-3-ol77-75-833 % similar 3,3-Dimethyl-1-butyne917-92-033 % similar 3-Methyl-1-penten-4-yn-3-ol3230-69-132 % similar

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

Same formula

2-Heptyn-1-ol1002-36-4 3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 Methylenecyclohexane oxide185-70-6 trans-2-Heptenal18829-55-5 4-Heptyn-2-ol19781-81-8

Elsewhere

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