2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane

C12H23BrO — CID 66343460

IUPAC2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane
SMILESCCCCCOC1CC(Br)C1(C)CC
InChIInChI=1S/C12H23BrO/c1-4-6-7-8-14-11-9-10(13)12(11,3)5-2/h10-11H,4-9H2,1-3H3
InChIKeyUPOAFNUUKXXKLK-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds6

About 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane

2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane (PubChem CID 66343460) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane.

Molecular Properties

Compound Name2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane
PubChem CID66343460
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane
SMILESCCCCCOC1CC(Br)C1(C)CC
InChIInChI=1S/C12H23BrO/c1-4-6-7-8-14-11-9-10(13)12(11,3)5-2/h10-11H,4-9H2,1-3H3
InChIKeyUPOAFNUUKXXKLK-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane 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-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane?
The IUPAC name of 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane (CID 66343460) is 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane.
What is the SMILES notation for 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane?
The canonical SMILES for 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane is CCCCCOC1CC(Br)C1(C)CC.
What is the InChIKey of 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane?
The InChIKey is UPOAFNUUKXXKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-4-6-7-8-14-11-9-10(13)12(11,3)5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane?
2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-1-methyl-4-pentoxycyclobutane is sourced from PubChem (CID 66343460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).