1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane

C14H27BrO2 — CID 55036314

IUPAC1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane
SMILESCCCCOCCOC1(CBr)CCCCCC1
InChIInChI=1S/C14H27BrO2/c1-2-3-10-16-11-12-17-14(13-15)8-6-4-5-7-9-14/h2-13H2,1H3
InChIKeyQZNGPCTUOGCVDW-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.31
Rot. Bonds8

About 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane

1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane (PubChem CID 55036314) has the molecular formula C14H27BrO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane
PubChem CID55036314
Molecular FormulaC14H27BrO2
Molecular Weight307.27 g/mol
Exact Mass306.12
IUPAC Name1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane
SMILESCCCCOCCOC1(CBr)CCCCCC1
InChIInChI=1S/C14H27BrO2/c1-2-3-10-16-11-12-17-14(13-15)8-6-4-5-7-9-14/h2-13H2,1H3
InChIKeyQZNGPCTUOGCVDW-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane (CID 55036314) is 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane is CCCCOCCOC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane?
The InChIKey is QZNGPCTUOGCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO2/c1-2-3-10-16-11-12-17-14(13-15)8-6-4-5-7-9-14/h2-13H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane?
1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane has a molecular weight of 307.27 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2-butoxyethoxy)cycloheptane is sourced from PubChem (CID 55036314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).