1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane

C17H33BrO2 — CID 103415388

IUPAC1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane
SMILESCCCCC1CCC(CBr)(CCCOCCOC)CC1
InChIInChI=1S/C17H33BrO2/c1-3-4-6-16-7-10-17(15-18,11-8-16)9-5-12-20-14-13-19-2/h16H,3-15H2,1-2H3
InChIKeyUJCCSAKFDGDFGQ-UHFFFAOYSA-N
MW349.35 g/mol
LogP5.19
Rot. Bonds11

About 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane

1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane (PubChem CID 103415388) has the molecular formula C17H33BrO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane
PubChem CID103415388
Molecular FormulaC17H33BrO2
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Name1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane
SMILESCCCCC1CCC(CBr)(CCCOCCOC)CC1
InChIInChI=1S/C17H33BrO2/c1-3-4-6-16-7-10-17(15-18,11-8-16)9-5-12-20-14-13-19-2/h16H,3-15H2,1-2H3
InChIKeyUJCCSAKFDGDFGQ-UHFFFAOYSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.19
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)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane (CID 103415388) is 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane is CCCCC1CCC(CBr)(CCCOCCOC)CC1.
What is the InChIKey of 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane?
The InChIKey is UJCCSAKFDGDFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrO2/c1-3-4-6-16-7-10-17(15-18,11-8-16)9-5-12-20-14-13-19-2/h16H,3-15H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane?
1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane has a molecular weight of 349.35 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane is sourced from PubChem (CID 103415388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).