2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane

C10H19BrO — CID 66343685

IUPAC2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane
SMILESCCC(C)OC1CC(Br)C1(C)C
InChIInChI=1S/C10H19BrO/c1-5-7(2)12-9-6-8(11)10(9,3)4/h7-9H,5-6H2,1-4H3
InChIKeyMJSBTSQQOBJFMN-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.36
Rot. Bonds3

About 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane

2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane (PubChem CID 66343685) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane.

Molecular Properties

Compound Name2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane
PubChem CID66343685
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane
SMILESCCC(C)OC1CC(Br)C1(C)C
InChIInChI=1S/C10H19BrO/c1-5-7(2)12-9-6-8(11)10(9,3)4/h7-9H,5-6H2,1-4H3
InChIKeyMJSBTSQQOBJFMN-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
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-butan-2-yloxy-1,1-dimethylcyclobutane?
The IUPAC name of 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane (CID 66343685) is 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane.
What is the SMILES notation for 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane?
The canonical SMILES for 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane is CCC(C)OC1CC(Br)C1(C)C.
What is the InChIKey of 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane?
The InChIKey is MJSBTSQQOBJFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO/c1-5-7(2)12-9-6-8(11)10(9,3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane?
2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane has a molecular weight of 235.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane is sourced from PubChem (CID 66343685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).