1-bromo-4-butoxy-2-methylbutane

C9H19BrO — CID 66049175

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

About 1-bromo-4-butoxy-2-methylbutane

1-bromo-4-butoxy-2-methylbutane (PubChem CID 66049175) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-bromo-4-butoxy-2-methylbutane.

Molecular Properties

Compound Name1-bromo-4-butoxy-2-methylbutane
PubChem CID66049175
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-bromo-4-butoxy-2-methylbutane
SMILESCCCCOCCC(C)CBr
InChIInChI=1S/C9H19BrO/c1-3-4-6-11-7-5-9(2)8-10/h9H,3-8H2,1-2H3
InChIKeyPAUCKVWYTKHZLR-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

4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-methylbutane
CID 104568686
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
ethane;1-(2-propoxyethoxy)butane
CID 164535746
3-methyl-1-(3-methylnonadecoxy)nonadecane
CID 88819988
methane;1-propoxybutane
CID 162202436
azane;1-propoxybutane
CID 87292575
3-butoxy-1-propoxybutane
CID 57175368
1-butoxy-3-propan-2-yloxybutane
CID 173255179
1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
CID 66049605
3-methyl-1-propoxypentane
CID 123388243
butane-2,3-diol;1-butoxybutane
CID 87169993
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butoxy-2-methylbutane?
The IUPAC name of 1-bromo-4-butoxy-2-methylbutane (CID 66049175) is 1-bromo-4-butoxy-2-methylbutane.
What is the SMILES notation for 1-bromo-4-butoxy-2-methylbutane?
The canonical SMILES for 1-bromo-4-butoxy-2-methylbutane is CCCCOCCC(C)CBr.
What is the InChIKey of 1-bromo-4-butoxy-2-methylbutane?
The InChIKey is PAUCKVWYTKHZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-3-4-6-11-7-5-9(2)8-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-bromo-4-butoxy-2-methylbutane?
1-bromo-4-butoxy-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-bromo-4-butoxy-2-methylbutane is sourced from PubChem (CID 66049175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).