1-(4-bromobutoxy)-2-methylbutane

C9H19BrO — CID 86068455

IUPAC1-(4-bromobutoxy)-2-methylbutane
SMILESCCC(C)COCCCCBr
InChIInChI=1S/C9H19BrO/c1-3-9(2)8-11-7-5-4-6-10/h9H,3-8H2,1-2H3
InChIKeyZZZFPSQTKBSXOZ-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds7

About 1-(4-bromobutoxy)-2-methylbutane

1-(4-bromobutoxy)-2-methylbutane (PubChem CID 86068455) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-2-methylbutane.

Molecular Properties

Compound Name1-(4-bromobutoxy)-2-methylbutane
PubChem CID86068455
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-(4-bromobutoxy)-2-methylbutane
SMILESCCC(C)COCCCCBr
InChIInChI=1S/C9H19BrO/c1-3-9(2)8-11-7-5-4-6-10/h9H,3-8H2,1-2H3
InChIKeyZZZFPSQTKBSXOZ-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.22
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

Butane, 1-bromo-4-(1,1-dimethylethoxy)-
CID 638110
(2R)-1-bromo-3-(tert-butoxy)-2-methylpropane
CID 12923291
(2S)-1-bromo-3-(tert-butoxy)-2-methylpropane
CID 12923292
1-(2-Bromoethoxy)-3-methylbutane
CID 24688567
2-(Bromomethyl)-1-methoxy-3-methylbutane
CID 65011992
Ethyl alpha-bromoisobutylate
CID 88427072
1-Bromo-3-tert-butoxy-2-methylpropane
CID 12923290
1-Bromo-2-(4,4,4-trifluorobutoxymethyl)butane
CID 82788224
1-Bromo-4-butoxybutane
CID 13587422
3-Bromo-1-(3-bromo-2-methylbutoxy)-2-methylbutane
CID 19797590
1-Bromo-4-methoxy-2-methylbutane
CID 19979159
1-Bromo-1-(1-bromobutoxy)butane
CID 20474086

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-2-methylbutane?
The IUPAC name of 1-(4-bromobutoxy)-2-methylbutane (CID 86068455) is 1-(4-bromobutoxy)-2-methylbutane.
What is the SMILES notation for 1-(4-bromobutoxy)-2-methylbutane?
The canonical SMILES for 1-(4-bromobutoxy)-2-methylbutane is CCC(C)COCCCCBr.
What is the InChIKey of 1-(4-bromobutoxy)-2-methylbutane?
The InChIKey is ZZZFPSQTKBSXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-3-9(2)8-11-7-5-4-6-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-(4-bromobutoxy)-2-methylbutane?
1-(4-bromobutoxy)-2-methylbutane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-2-methylbutane is sourced from PubChem (CID 86068455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).