2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene

C18H27BrO — CID 66346241

IUPAC2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(C(C)C)c1OC1CC(Br)C1(C)C
InChIInChI=1S/C18H27BrO/c1-11(2)13-8-7-9-14(12(3)4)17(13)20-16-10-15(19)18(16,5)6/h7-9,11-12,15-16H,10H2,1-6H3
InChIKeyJMTFEACRPVRDHM-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.87
Rot. Bonds4

About 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene

2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene (PubChem CID 66346241) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
PubChem CID66346241
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(C(C)C)c1OC1CC(Br)C1(C)C
InChIInChI=1S/C18H27BrO/c1-11(2)13-8-7-9-14(12(3)4)17(13)20-16-10-15(19)18(16,5)6/h7-9,11-12,15-16H,10H2,1-6H3
InChIKeyJMTFEACRPVRDHM-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
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 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene (CID 66346241) is 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene is CC(C)c1cccc(C(C)C)c1OC1CC(Br)C1(C)C.
What is the InChIKey of 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
The InChIKey is JMTFEACRPVRDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-11(2)13-8-7-9-14(12(3)4)17(13)20-16-10-15(19)18(16,5)6/h7-9,11-12,15-16H,10H2,1-6H3.
What are the key properties of 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene has a molecular weight of 339.32 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 66346241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).