3-bromo-2-propan-2-yloxane

C8H15BrO — CID 14974698

IUPAC3-bromo-2-propan-2-yloxane
SMILESCC(C)C1OCCCC1Br
InChIInChI=1S/C8H15BrO/c1-6(2)8-7(9)4-3-5-10-8/h6-8H,3-5H2,1-2H3
InChIKeyWWNHIFBYKAXVQN-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.58
Rot. Bonds1

About 3-bromo-2-propan-2-yloxane

3-bromo-2-propan-2-yloxane (PubChem CID 14974698) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 3-bromo-2-propan-2-yloxane.

Molecular Properties

Compound Name3-bromo-2-propan-2-yloxane
PubChem CID14974698
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name3-bromo-2-propan-2-yloxane
SMILESCC(C)C1OCCCC1Br
InChIInChI=1S/C8H15BrO/c1-6(2)8-7(9)4-3-5-10-8/h6-8H,3-5H2,1-2H3
InChIKeyWWNHIFBYKAXVQN-UHFFFAOYSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.58
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 3-bromo-2-propan-2-yloxane?
The IUPAC name of 3-bromo-2-propan-2-yloxane (CID 14974698) is 3-bromo-2-propan-2-yloxane.
What is the SMILES notation for 3-bromo-2-propan-2-yloxane?
The canonical SMILES for 3-bromo-2-propan-2-yloxane is CC(C)C1OCCCC1Br.
What is the InChIKey of 3-bromo-2-propan-2-yloxane?
The InChIKey is WWNHIFBYKAXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-6(2)8-7(9)4-3-5-10-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-bromo-2-propan-2-yloxane?
3-bromo-2-propan-2-yloxane has a molecular weight of 207.11 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-propan-2-yloxane is sourced from PubChem (CID 14974698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).