1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane

C16H31BrO2 — CID 63476016

IUPAC1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane
SMILESCCCCOCCOC1(CBr)CCC(CCC)CC1
InChIInChI=1S/C16H31BrO2/c1-3-5-11-18-12-13-19-16(14-17)9-7-15(6-4-2)8-10-16/h15H,3-14H2,1-2H3
InChIKeyISQTUICBTWJFLG-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.94
Rot. Bonds10

About 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane

1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane (PubChem CID 63476016) has the molecular formula C16H31BrO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane
PubChem CID63476016
Molecular FormulaC16H31BrO2
Molecular Weight335.33 g/mol
Exact Mass334.15
IUPAC Name1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane
SMILESCCCCOCCOC1(CBr)CCC(CCC)CC1
InChIInChI=1S/C16H31BrO2/c1-3-5-11-18-12-13-19-16(14-17)9-7-15(6-4-2)8-10-16/h15H,3-14H2,1-2H3
InChIKeyISQTUICBTWJFLG-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.94
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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Related Compounds

1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane
CID 114773263
4-(bromomethyl)-4-(2-butoxyethoxy)oxane
CID 114773270
1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
CID 63468622
1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane
CID 63475655
N-[[1-(2-propoxyethoxy)-4-propylcyclohexyl]methyl]propan-2-amine
CID 63686920
1,1-bis(butylperoxy)-4-propylcyclohexane
CID 21087801
1-(bromomethyl)-1-(3-cyclopropylpropoxy)cyclopentane
CID 165489609
1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane
CID 103415388
[1-(4-methoxybutoxy)-4-propylcyclohexyl]methanamine
CID 113436771
1-(bromomethyl)-1-(2-ethylcyclohexyl)oxy-4-propylcyclohexane
CID 63470253
4-ethyl-1-(iodomethyl)-1-(2-propoxyethoxy)cyclohexane
CID 114774147
1-(bromomethyl)-1-(2-cyclopropylethoxy)cyclohexane
CID 106204781

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane (CID 63476016) is 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane is CCCCOCCOC1(CBr)CCC(CCC)CC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane?
The InChIKey is ISQTUICBTWJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO2/c1-3-5-11-18-12-13-19-16(14-17)9-7-15(6-4-2)8-10-16/h15H,3-14H2,1-2H3.
What are the key properties of 1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane?
1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane has a molecular weight of 335.33 g/mol, XLogP of 4.94, 10 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)-4-propylcyclohexane is sourced from PubChem (CID 63476016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).