MRD
- Molecular formula
- C6 H14 O2
- Molecular weight (g/mol)
- 118.18
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (4R)-2-METHYLPENTANE-2,4-DIOL
- SMILES
- CC(CC(C)(C)O)O
- Isomeric SMILES
- C[C@H](CC(C)(C)O)O
- InChI
- InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1
- InChIKey
- SVTBMSDMJJWYQN-RXMQYKEDSA-N
- CAS
- 99210-90-9
Chemical & physical properties
- HBA
- 2
- HBD
- 2
- TPSA (Ų)
- 40.46
- cLogP
- 0.53
- Chiral atoms
- 1
- Molar refractivity
- 32.6
- Rings
- 0
- Aromatic rings
- 0
- Fraction Csp³
- 1.0
- Formal charge
- 0
Calculated properties
QED0.555
NPScore0.107460462
SAScore7.645154458