1-bromo-3-(3-ethoxypropyl)cycloheptane

C12H23BrO — CID 65177683

IUPAC1-bromo-3-(3-ethoxypropyl)cycloheptane
SMILESCCOCCCC1CCCCC(Br)C1
InChIInChI=1S/C12H23BrO/c1-2-14-9-5-7-11-6-3-4-8-12(13)10-11/h11-12H,2-10H2,1H3
InChIKeyZLKXBJZXWPJKBV-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds5

About 1-bromo-3-(3-ethoxypropyl)cycloheptane

1-bromo-3-(3-ethoxypropyl)cycloheptane (PubChem CID 65177683) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 1-bromo-3-(3-ethoxypropyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(3-ethoxypropyl)cycloheptane
PubChem CID65177683
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name1-bromo-3-(3-ethoxypropyl)cycloheptane
SMILESCCOCCCC1CCCCC(Br)C1
InChIInChI=1S/C12H23BrO/c1-2-14-9-5-7-11-6-3-4-8-12(13)10-11/h11-12H,2-10H2,1H3
InChIKeyZLKXBJZXWPJKBV-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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 1-bromo-3-(3-ethoxypropyl)cycloheptane?
The IUPAC name of 1-bromo-3-(3-ethoxypropyl)cycloheptane (CID 65177683) is 1-bromo-3-(3-ethoxypropyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(3-ethoxypropyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(3-ethoxypropyl)cycloheptane is CCOCCCC1CCCCC(Br)C1.
What is the InChIKey of 1-bromo-3-(3-ethoxypropyl)cycloheptane?
The InChIKey is ZLKXBJZXWPJKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-14-9-5-7-11-6-3-4-8-12(13)10-11/h11-12H,2-10H2,1H3.
What are the key properties of 1-bromo-3-(3-ethoxypropyl)cycloheptane?
1-bromo-3-(3-ethoxypropyl)cycloheptane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-ethoxypropyl)cycloheptane is sourced from PubChem (CID 65177683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).