1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane

C16H31BrO — CID 55192101

IUPAC1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane
SMILESCCCC1CCC(CBr)(OC(C)CC(C)C)CC1
InChIInChI=1S/C16H31BrO/c1-5-6-15-7-9-16(12-17,10-8-15)18-14(4)11-13(2)3/h13-15H,5-12H2,1-4H3
InChIKeyMGBYSPDIMCVUSN-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.56
Rot. Bonds7

About 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane

1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane (PubChem CID 55192101) has the molecular formula C16H31BrO and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane
PubChem CID55192101
Molecular FormulaC16H31BrO
Molecular Weight319.33 g/mol
Exact Mass318.16
IUPAC Name1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane
SMILESCCCC1CCC(CBr)(OC(C)CC(C)C)CC1
InChIInChI=1S/C16H31BrO/c1-5-6-15-7-9-16(12-17,10-8-15)18-14(4)11-13(2)3/h13-15H,5-12H2,1-4H3
InChIKeyMGBYSPDIMCVUSN-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.56
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)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane (CID 55192101) is 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane is CCCC1CCC(CBr)(OC(C)CC(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane?
The InChIKey is MGBYSPDIMCVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO/c1-5-6-15-7-9-16(12-17,10-8-15)18-14(4)11-13(2)3/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane?
1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane has a molecular weight of 319.33 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(4-methylpentan-2-yloxy)-4-propylcyclohexane is sourced from PubChem (CID 55192101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).