1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane

C11H21BrO2 — CID 104674142

IUPAC1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane
SMILESCOC1C(Br)CC1OCCC(C)(C)C
InChIInChI=1S/C11H21BrO2/c1-11(2,3)5-6-14-9-7-8(12)10(9)13-4/h8-10H,5-7H2,1-4H3
InChIKeyLGZJQMPPSUXART-UHFFFAOYSA-N
MW265.19 g/mol
LogP2.99
Rot. Bonds4

About 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane

1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane (PubChem CID 104674142) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane.

Molecular Properties

Compound Name1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane
PubChem CID104674142
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Name1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane
SMILESCOC1C(Br)CC1OCCC(C)(C)C
InChIInChI=1S/C11H21BrO2/c1-11(2,3)5-6-14-9-7-8(12)10(9)13-4/h8-10H,5-7H2,1-4H3
InChIKeyLGZJQMPPSUXART-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane?
The IUPAC name of 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane (CID 104674142) is 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane.
What is the SMILES notation for 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane?
The canonical SMILES for 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane is COC1C(Br)CC1OCCC(C)(C)C.
What is the InChIKey of 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane?
The InChIKey is LGZJQMPPSUXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-11(2,3)5-6-14-9-7-8(12)10(9)13-4/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane?
1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane has a molecular weight of 265.19 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,3-dimethylbutoxy)-2-methoxycyclobutane is sourced from PubChem (CID 104674142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).