5-bromo-2-methylpentane-1,4-diol

C6H13BrO2 — CID 57216025

IUPAC5-bromo-2-methylpentane-1,4-diol
SMILESCC(CO)CC(O)CBr
InChIInChI=1S/C6H13BrO2/c1-5(4-8)2-6(9)3-7/h5-6,8-9H,2-4H2,1H3
InChIKeyWFEZDFSDFPJWDY-UHFFFAOYSA-N
MW197.07 g/mol
LogP0.76
Rot. Bonds4

About 5-bromo-2-methylpentane-1,4-diol

5-bromo-2-methylpentane-1,4-diol (PubChem CID 57216025) has the molecular formula C6H13BrO2 and a molecular weight of 197.07 g/mol. Its IUPAC name is 5-bromo-2-methylpentane-1,4-diol.

Molecular Properties

Compound Name5-bromo-2-methylpentane-1,4-diol
PubChem CID57216025
Molecular FormulaC6H13BrO2
Molecular Weight197.07 g/mol
Exact Mass196.01
IUPAC Name5-bromo-2-methylpentane-1,4-diol
SMILESCC(CO)CC(O)CBr
InChIInChI=1S/C6H13BrO2/c1-5(4-8)2-6(9)3-7/h5-6,8-9H,2-4H2,1H3
InChIKeyWFEZDFSDFPJWDY-UHFFFAOYSA-N
XLogP0.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Methylpentane-1,4-diol
CID 222516
(R)-5-Bromo-4-methylpentan-1-ol
CID 139766766
(2R,4R)-2-methylpentane-1,4-diol
CID 12931505
(2S,4R)-2-Methylpentane-1,4-diol
CID 92154679
5-Bromopentane-1,4-diol
CID 12251088
1-Bromo-4-methylpentan-2-ol
CID 12959581
2-(Bromomethyl)pentan-1-ol
CID 13412263
2-Bromo-4-methylpentan-1-ol
CID 13525992
5-Bromo-2-methylhexan-3-ol
CID 18920896
6-Bromo-5-methylhexan-3-ol
CID 18920907
1-Bromo-2,4-dimethylpentan-3-ol
CID 18920938
2-Bromo-4-methylpentan-3-ol
CID 18920994

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpentane-1,4-diol?
The IUPAC name of 5-bromo-2-methylpentane-1,4-diol (CID 57216025) is 5-bromo-2-methylpentane-1,4-diol.
What is the SMILES notation for 5-bromo-2-methylpentane-1,4-diol?
The canonical SMILES for 5-bromo-2-methylpentane-1,4-diol is CC(CO)CC(O)CBr.
What is the InChIKey of 5-bromo-2-methylpentane-1,4-diol?
The InChIKey is WFEZDFSDFPJWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2/c1-5(4-8)2-6(9)3-7/h5-6,8-9H,2-4H2,1H3.
What are the key properties of 5-bromo-2-methylpentane-1,4-diol?
5-bromo-2-methylpentane-1,4-diol has a molecular weight of 197.07 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpentane-1,4-diol is sourced from PubChem (CID 57216025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).