1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane

C16H29BrO — CID 89042779

IUPAC1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane
SMILESCC1CCC(CCOC2CCC(CBr)CC2)CC1
InChIInChI=1S/C16H29BrO/c1-13-2-4-14(5-3-13)10-11-18-16-8-6-15(12-17)7-9-16/h13-16H,2-12H2,1H3
InChIKeyYAORFHGNMVTDNW-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.17
Rot. Bonds5

About 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane

1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane (PubChem CID 89042779) has the molecular formula C16H29BrO and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane
PubChem CID89042779
Molecular FormulaC16H29BrO
Molecular Weight317.31 g/mol
Exact Mass316.14
IUPAC Name1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane
SMILESCC1CCC(CCOC2CCC(CBr)CC2)CC1
InChIInChI=1S/C16H29BrO/c1-13-2-4-14(5-3-13)10-11-18-16-8-6-15(12-17)7-9-16/h13-16H,2-12H2,1H3
InChIKeyYAORFHGNMVTDNW-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane (CID 89042779) is 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane is CC1CCC(CCOC2CCC(CBr)CC2)CC1.
What is the InChIKey of 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane?
The InChIKey is YAORFHGNMVTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO/c1-13-2-4-14(5-3-13)10-11-18-16-8-6-15(12-17)7-9-16/h13-16H,2-12H2,1H3.
What are the key properties of 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane?
1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane has a molecular weight of 317.31 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane is sourced from PubChem (CID 89042779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).