1-bromo-4-(2-methylpropoxy)butane

C8H17BrO — CID 43165189

IUPAC1-bromo-4-(2-methylpropoxy)butane
SMILESCC(C)COCCCCBr
InChIInChI=1S/C8H17BrO/c1-8(2)7-10-6-4-3-5-9/h8H,3-7H2,1-2H3
InChIKeyJMZXBMVNJRZEHX-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.83
Rot. Bonds6

About 1-bromo-4-(2-methylpropoxy)butane

1-bromo-4-(2-methylpropoxy)butane (PubChem CID 43165189) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-bromo-4-(2-methylpropoxy)butane.

Molecular Properties

Compound Name1-bromo-4-(2-methylpropoxy)butane
PubChem CID43165189
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name1-bromo-4-(2-methylpropoxy)butane
SMILESCC(C)COCCCCBr
InChIInChI=1S/C8H17BrO/c1-8(2)7-10-6-4-3-5-9/h8H,3-7H2,1-2H3
InChIKeyJMZXBMVNJRZEHX-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 146015
CID 146015
CID 638110
CID 638110
CID 12923291
CID 12923291
CID 12923292
CID 12923292
CID 24688567
CID 24688567
CID 88427072
CID 88427072
CID 12923290
CID 12923290
CID 13574764
CID 13574764
CID 13587422
CID 13587422
CID 19797590
CID 19797590
CID 19979159
CID 19979159
CID 20474086
CID 20474086

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylpropoxy)butane?
The IUPAC name of 1-bromo-4-(2-methylpropoxy)butane (CID 43165189) is 1-bromo-4-(2-methylpropoxy)butane.
What is the SMILES notation for 1-bromo-4-(2-methylpropoxy)butane?
The canonical SMILES for 1-bromo-4-(2-methylpropoxy)butane is CC(C)COCCCCBr.
What is the InChIKey of 1-bromo-4-(2-methylpropoxy)butane?
The InChIKey is JMZXBMVNJRZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-8(2)7-10-6-4-3-5-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-4-(2-methylpropoxy)butane?
1-bromo-4-(2-methylpropoxy)butane has a molecular weight of 209.13 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methylpropoxy)butane is sourced from PubChem (CID 43165189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).