2-bromo-4-methylpentan-3-ol

C6H13BrO — CID 18920994

IUPAC2-bromo-4-methylpentan-3-ol
SMILESCC(C)C(O)C(C)Br
InChIInChI=1S/C6H13BrO/c1-4(2)6(8)5(3)7/h4-6,8H,1-3H3
InChIKeyMQARASNGRBJUAN-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.79
Rot. Bonds2

About 2-bromo-4-methylpentan-3-ol

2-bromo-4-methylpentan-3-ol (PubChem CID 18920994) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 2-bromo-4-methylpentan-3-ol.

Molecular Properties

Compound Name2-bromo-4-methylpentan-3-ol
PubChem CID18920994
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name2-bromo-4-methylpentan-3-ol
SMILESCC(C)C(O)C(C)Br
InChIInChI=1S/C6H13BrO/c1-4(2)6(8)5(3)7/h4-6,8H,1-3H3
InChIKeyMQARASNGRBJUAN-UHFFFAOYSA-N
XLogP1.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylpentan-3-ol?
The IUPAC name of 2-bromo-4-methylpentan-3-ol (CID 18920994) is 2-bromo-4-methylpentan-3-ol.
What is the SMILES notation for 2-bromo-4-methylpentan-3-ol?
The canonical SMILES for 2-bromo-4-methylpentan-3-ol is CC(C)C(O)C(C)Br.
What is the InChIKey of 2-bromo-4-methylpentan-3-ol?
The InChIKey is MQARASNGRBJUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-4(2)6(8)5(3)7/h4-6,8H,1-3H3.
What are the key properties of 2-bromo-4-methylpentan-3-ol?
2-bromo-4-methylpentan-3-ol has a molecular weight of 181.07 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylpentan-3-ol is sourced from PubChem (CID 18920994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).