1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene

C19H29BrO — CID 66344495

IUPAC1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
SMILESCCC1(CC)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H29BrO/c1-7-19(8-2)16(20)12-17(19)21-15-10-9-14(11-13(15)3)18(4,5)6/h9-11,16-17H,7-8,12H2,1-6H3
InChIKeyYSMZELKRQWGQRJ-UHFFFAOYSA-N
MW353.34 g/mol
LogP6.01
Rot. Bonds4

About 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene

1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene (PubChem CID 66344495) has the molecular formula C19H29BrO and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
PubChem CID66344495
Molecular FormulaC19H29BrO
Molecular Weight353.34 g/mol
Exact Mass352.14
IUPAC Name1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
SMILESCCC1(CC)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H29BrO/c1-7-19(8-2)16(20)12-17(19)21-15-10-9-14(11-13(15)3)18(4,5)6/h9-11,16-17H,7-8,12H2,1-6H3
InChIKeyYSMZELKRQWGQRJ-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene 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 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
The IUPAC name of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene (CID 66344495) is 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene is CCC1(CC)C(Br)CC1Oc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
The InChIKey is YSMZELKRQWGQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO/c1-7-19(8-2)16(20)12-17(19)21-15-10-9-14(11-13(15)3)18(4,5)6/h9-11,16-17H,7-8,12H2,1-6H3.
What are the key properties of 1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene?
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene has a molecular weight of 353.34 g/mol, XLogP of 6.01, 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-4-tert-butyl-2-methylbenzene is sourced from PubChem (CID 66344495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).