(2R,5R)-2,5-Hexanediol

C₆H₁₄O₂CAS 17299-07-9118.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₄O₂
Molar mass: 118.18 g/mol
Exact mass: 118.0994 Da
logP: 0.53Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: R, Rin SMILES atom order

Identifiers

CAS number

17299-07-9

SMILES

C[C@H](CC[C@@H](C)O)O

InChIKey

OHMBHFSEKCCCBW-PHDIDXHHSA-N

InChI

InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

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

Names and synonyms

1 names

2,5-Hexanediol, (2R,5R)-

Work with (2R,5R)-2,5-Hexanediol

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

5-Methyl-2-hexanol627-59-875 % similar 1,3-Butanediol107-88-065 % similar (+)-1,3-Butanediol24621-61-265 % similar (+)-2-Pentanol26184-62-365 % similar 2-Pentanol6032-29-765 % similar (-)-1,3-Butanediol6290-03-565 % similar 2,4-Pentanediol625-69-460 % similar 6-Methyl-2-heptanol4730-22-758 % similar

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

Same formula

1,1-Diethoxyethane105-57-7 2-Methyl-2,4-pentanediol107-41-5 2-Butoxyethanol111-76-2 1-Propoxy-2-propanol1569-01-3 2,5-Hexanediol2935-44-6 3-Methyl-1,5-pentanediol4457-71-0 3-Methoxy-3-methyl-1-butanol56539-66-3 3-Methyl-2,4-pentanediol5683-44-3

Elsewhere

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