1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane

C13H25BrO2 — CID 165493676

IUPAC1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane
SMILESCOC(C)(C)COC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrO2/c1-12(2,15-3)11-16-13(10-14)8-6-4-5-7-9-13/h4-11H2,1-3H3
InChIKeyWGLCLKAXTLUUBU-UHFFFAOYSA-N
MW293.24 g/mol
LogP3.92
Rot. Bonds5

About 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane

1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane (PubChem CID 165493676) has the molecular formula C13H25BrO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane
PubChem CID165493676
Molecular FormulaC13H25BrO2
Molecular Weight293.24 g/mol
Exact Mass292.10
IUPAC Name1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane
SMILESCOC(C)(C)COC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrO2/c1-12(2,15-3)11-16-13(10-14)8-6-4-5-7-9-13/h4-11H2,1-3H3
InChIKeyWGLCLKAXTLUUBU-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-1-(2,2-difluoropropoxy)cyclopentane
CID 165493036
1-(bromomethyl)-1-methoxycycloheptane
CID 62113509
1-(bromomethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclopentane
CID 112589326
4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane
CID 106666883
1-(bromomethyl)-1-(2-cyclopropylethoxy)cyclohexane
CID 106204781
1-(bromomethyl)-1-(2-ethoxyethoxy)cyclopentane
CID 62112037
1-(2-methoxy-2-methylpropyl)cyclohexan-1-amine
CID 130702752
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
CID 165492993
1-(bromomethyl)-1-(3-cyclopropylpropoxy)cyclopentane
CID 165489609
1-(bromomethyl)-1-cyclopropyloxycycloheptane
CID 165489771
4-[[1-(bromomethyl)cyclohexyl]oxymethyl]oxane
CID 62382188
1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
CID 55036265

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane (CID 165493676) is 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane is COC(C)(C)COC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane?
The InChIKey is WGLCLKAXTLUUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO2/c1-12(2,15-3)11-16-13(10-14)8-6-4-5-7-9-13/h4-11H2,1-3H3.
What are the key properties of 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane?
1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane has a molecular weight of 293.24 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2-methoxy-2-methylpropoxy)cycloheptane is sourced from PubChem (CID 165493676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).