1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane

C12H23BrO — CID 19099381

IUPAC1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane
SMILESCC(C)COCC1CCC(CBr)CC1
InChIInChI=1S/C12H23BrO/c1-10(2)8-14-9-12-5-3-11(7-13)4-6-12/h10-12H,3-9H2,1-2H3
InChIKeyQIIPHFOSSVMBLN-UHFFFAOYSA-N
MW263.22 g/mol
LogP3.86
Rot. Bonds5

About 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane

1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane (PubChem CID 19099381) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane
PubChem CID19099381
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane
SMILESCC(C)COCC1CCC(CBr)CC1
InChIInChI=1S/C12H23BrO/c1-10(2)8-14-9-12-5-3-11(7-13)4-6-12/h10-12H,3-9H2,1-2H3
InChIKeyQIIPHFOSSVMBLN-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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-methylpropoxymethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane (CID 19099381) is 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane is CC(C)COCC1CCC(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane?
The InChIKey is QIIPHFOSSVMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-10(2)8-14-9-12-5-3-11(7-13)4-6-12/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane?
1-(bromomethyl)-4-(2-methylpropoxymethyl)cyclohexane has a molecular weight of 263.22 g/mol, XLogP of 3.86, 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-methylpropoxymethyl)cyclohexane is sourced from PubChem (CID 19099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).