1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane

C12H23BrO2 — CID 103490059

IUPAC1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane
SMILESCCOCC(C)OC1CCCCCC1Br
InChIInChI=1S/C12H23BrO2/c1-3-14-9-10(2)15-12-8-6-4-5-7-11(12)13/h10-12H,3-9H2,1-2H3
InChIKeyVFIJVEIISNUUIC-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.52
Rot. Bonds5

About 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane

1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane (PubChem CID 103490059) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane.

Molecular Properties

Compound Name1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane
PubChem CID103490059
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane
SMILESCCOCC(C)OC1CCCCCC1Br
InChIInChI=1S/C12H23BrO2/c1-3-14-9-10(2)15-12-8-6-4-5-7-11(12)13/h10-12H,3-9H2,1-2H3
InChIKeyVFIJVEIISNUUIC-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane?
The IUPAC name of 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane (CID 103490059) is 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane.
What is the SMILES notation for 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane?
The canonical SMILES for 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane is CCOCC(C)OC1CCCCCC1Br.
What is the InChIKey of 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane?
The InChIKey is VFIJVEIISNUUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-3-14-9-10(2)15-12-8-6-4-5-7-11(12)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane?
1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane has a molecular weight of 279.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane is sourced from PubChem (CID 103490059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).