1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene

C18H27BrO — CID 66344712

IUPAC1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
SMILESCCC1(C)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H27BrO/c1-7-18(6)15(19)11-16(18)20-14-9-8-13(10-12(14)2)17(3,4)5/h8-10,15-16H,7,11H2,1-6H3
InChIKeyQXDZGCKRHYTJLI-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.62
Rot. Bonds3

About 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene

1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene (PubChem CID 66344712) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
PubChem CID66344712
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
SMILESCCC1(C)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H27BrO/c1-7-18(6)15(19)11-16(18)20-14-9-8-13(10-12(14)2)17(3,4)5/h8-10,15-16H,7,11H2,1-6H3
InChIKeyQXDZGCKRHYTJLI-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.62
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 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
The IUPAC name of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene (CID 66344712) is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
The canonical SMILES for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene is CCC1(C)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
The InChIKey is QXDZGCKRHYTJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-7-18(6)15(19)11-16(18)20-14-9-8-13(10-12(14)2)17(3,4)5/h8-10,15-16H,7,11H2,1-6H3.
What are the key properties of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene has a molecular weight of 339.32 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene is sourced from PubChem (CID 66344712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).