4-chloro-2-methylbutan-2-ol

C5H11ClO — CID 547765

IUPAC4-chloro-2-methylbutan-2-ol
SMILESCC(C)(O)CCCl
InChIInChI=1S/C5H11ClO/c1-5(2,7)3-4-6/h7H,3-4H2,1-2H3
InChIKeyIODFUQIUARVWJV-UHFFFAOYSA-N
MW122.59 g/mol
LogP1.39
Rot. Bonds2

About 4-chloro-2-methylbutan-2-ol

4-chloro-2-methylbutan-2-ol (PubChem CID 547765) has the molecular formula C5H11ClO and a molecular weight of 122.59 g/mol. Its IUPAC name is 4-chloro-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-chloro-2-methylbutan-2-ol
PubChem CID547765
Molecular FormulaC5H11ClO
Molecular Weight122.59 g/mol
Exact Mass122.05
IUPAC Name4-chloro-2-methylbutan-2-ol
SMILESCC(C)(O)CCCl
InChIInChI=1S/C5H11ClO/c1-5(2,7)3-4-6/h7H,3-4H2,1-2H3
InChIKeyIODFUQIUARVWJV-UHFFFAOYSA-N
XLogP1.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.59
LogP ≤ 51.39
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 4-chloro-2-methylbutan-2-ol?
The IUPAC name of 4-chloro-2-methylbutan-2-ol (CID 547765) is 4-chloro-2-methylbutan-2-ol.
What is the SMILES notation for 4-chloro-2-methylbutan-2-ol?
The canonical SMILES for 4-chloro-2-methylbutan-2-ol is CC(C)(O)CCCl.
What is the InChIKey of 4-chloro-2-methylbutan-2-ol?
The InChIKey is IODFUQIUARVWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO/c1-5(2,7)3-4-6/h7H,3-4H2,1-2H3.
What are the key properties of 4-chloro-2-methylbutan-2-ol?
4-chloro-2-methylbutan-2-ol has a molecular weight of 122.59 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylbutan-2-ol is sourced from PubChem (CID 547765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).