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

C19H29BrO — CID 66346442

IUPAC2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
SMILESCCC1(C)C(Br)CC1Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H29BrO/c1-7-19(6)16(20)11-17(19)21-18-14(12(2)3)9-8-10-15(18)13(4)5/h8-10,12-13,16-17H,7,11H2,1-6H3
InChIKeyALRIYJTVMOMXKL-UHFFFAOYSA-N
MW353.34 g/mol
LogP6.26
Rot. Bonds5

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

2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene (PubChem CID 66346442) has the molecular formula C19H29BrO and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
PubChem CID66346442
Molecular FormulaC19H29BrO
Molecular Weight353.34 g/mol
Exact Mass352.14
IUPAC Name2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
SMILESCCC1(C)C(Br)CC1Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H29BrO/c1-7-19(6)16(20)11-17(19)21-18-14(12(2)3)9-8-10-15(18)13(4)5/h8-10,12-13,16-17H,7,11H2,1-6H3
InChIKeyALRIYJTVMOMXKL-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene (CID 66346442) is 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene is CCC1(C)C(Br)CC1Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
The InChIKey is ALRIYJTVMOMXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO/c1-7-19(6)16(20)11-17(19)21-18-14(12(2)3)9-8-10-15(18)13(4)5/h8-10,12-13,16-17H,7,11H2,1-6H3.
What are the key properties of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene?
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene has a molecular weight of 353.34 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 66346442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).