1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene

C18H27BrO — CID 66343661

IUPAC1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene
SMILESCCC1(CC)C(Br)CC1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H27BrO/c1-6-18(7-2)15(19)12-16(18)20-14-10-8-9-13(11-14)17(3,4)5/h8-11,15-16H,6-7,12H2,1-5H3
InChIKeyKUSHJZSCHYGVGE-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.71
Rot. Bonds4

About 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene

1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene (PubChem CID 66343661) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene
PubChem CID66343661
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene
SMILESCCC1(CC)C(Br)CC1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H27BrO/c1-6-18(7-2)15(19)12-16(18)20-14-10-8-9-13(11-14)17(3,4)5/h8-11,15-16H,6-7,12H2,1-5H3
InChIKeyKUSHJZSCHYGVGE-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.71
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-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene?
The IUPAC name of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene (CID 66343661) is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene is CCC1(CC)C(Br)CC1Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene?
The InChIKey is KUSHJZSCHYGVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-6-18(7-2)15(19)12-16(18)20-14-10-8-9-13(11-14)17(3,4)5/h8-11,15-16H,6-7,12H2,1-5H3.
What are the key properties of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene?
1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene has a molecular weight of 339.32 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-3-tert-butylbenzene is sourced from PubChem (CID 66343661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).