3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane

C12H12Br4O2 — CID 57045238

IUPAC3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane
SMILESCCC1(COc2cc(Br)c(Br)c(Br)c2Br)COC1
InChIInChI=1S/C12H12Br4O2/c1-2-12(4-17-5-12)6-18-8-3-7(13)9(14)11(16)10(8)15/h3H,2,4-6H2,1H3
InChIKeyREYCDJWAYCZBMX-UHFFFAOYSA-N
MW507.84 g/mol
LogP5.54
Rot. Bonds4

About 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane

3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane (PubChem CID 57045238) has the molecular formula C12H12Br4O2 and a molecular weight of 507.84 g/mol. Its IUPAC name is 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane
PubChem CID57045238
Molecular FormulaC12H12Br4O2
Molecular Weight507.84 g/mol
Exact Mass503.76
IUPAC Name3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane
SMILESCCC1(COc2cc(Br)c(Br)c(Br)c2Br)COC1
InChIInChI=1S/C12H12Br4O2/c1-2-12(4-17-5-12)6-18-8-3-7(13)9(14)11(16)10(8)15/h3H,2,4-6H2,1H3
InChIKeyREYCDJWAYCZBMX-UHFFFAOYSA-N
XLogP5.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane?
The IUPAC name of 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane (CID 57045238) is 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane?
The canonical SMILES for 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane is CCC1(COc2cc(Br)c(Br)c(Br)c2Br)COC1.
What is the InChIKey of 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane?
The InChIKey is REYCDJWAYCZBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br4O2/c1-2-12(4-17-5-12)6-18-8-3-7(13)9(14)11(16)10(8)15/h3H,2,4-6H2,1H3.
What are the key properties of 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane?
3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane has a molecular weight of 507.84 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[(2,3,4,5-tetrabromophenoxy)methyl]oxetane is sourced from PubChem (CID 57045238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).