3-(7-bromoheptyl)-3-ethyloxetane

C12H23BrO — CID 162353066

IUPAC3-(7-bromoheptyl)-3-ethyloxetane
SMILESCCC1(CCCCCCCBr)COC1
InChIInChI=1S/C12H23BrO/c1-2-12(10-14-11-12)8-6-4-3-5-7-9-13/h2-11H2,1H3
InChIKeyJNVDWSHMRXVSNA-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds8

About 3-(7-bromoheptyl)-3-ethyloxetane

3-(7-bromoheptyl)-3-ethyloxetane (PubChem CID 162353066) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-(7-bromoheptyl)-3-ethyloxetane.

Molecular Properties

Compound Name3-(7-bromoheptyl)-3-ethyloxetane
PubChem CID162353066
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name3-(7-bromoheptyl)-3-ethyloxetane
SMILESCCC1(CCCCCCCBr)COC1
InChIInChI=1S/C12H23BrO/c1-2-12(10-14-11-12)8-6-4-3-5-7-9-13/h2-11H2,1H3
InChIKeyJNVDWSHMRXVSNA-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromoheptyl)-3-ethyloxetane?
The IUPAC name of 3-(7-bromoheptyl)-3-ethyloxetane (CID 162353066) is 3-(7-bromoheptyl)-3-ethyloxetane.
What is the SMILES notation for 3-(7-bromoheptyl)-3-ethyloxetane?
The canonical SMILES for 3-(7-bromoheptyl)-3-ethyloxetane is CCC1(CCCCCCCBr)COC1.
What is the InChIKey of 3-(7-bromoheptyl)-3-ethyloxetane?
The InChIKey is JNVDWSHMRXVSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-12(10-14-11-12)8-6-4-3-5-7-9-13/h2-11H2,1H3.
What are the key properties of 3-(7-bromoheptyl)-3-ethyloxetane?
3-(7-bromoheptyl)-3-ethyloxetane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromoheptyl)-3-ethyloxetane is sourced from PubChem (CID 162353066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).