4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane

C14H25BrO2 — CID 62382929

IUPAC4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane
SMILESBrCC1(OCC2CCOCC2)CCCCCC1
InChIInChI=1S/C14H25BrO2/c15-12-14(7-3-1-2-4-8-14)17-11-13-5-9-16-10-6-13/h13H,1-12H2
InChIKeyDNSZGESUYKMBJP-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.92
Rot. Bonds4

About 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane

4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane (PubChem CID 62382929) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane
PubChem CID62382929
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Name4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane
SMILESBrCC1(OCC2CCOCC2)CCCCCC1
InChIInChI=1S/C14H25BrO2/c15-12-14(7-3-1-2-4-8-14)17-11-13-5-9-16-10-6-13/h13H,1-12H2
InChIKeyDNSZGESUYKMBJP-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
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

3-(Bromomethyl)-8-oxabicyclo(3.2.1)octane
CID 165729373
4-(4-bromobutyl)-2,2-dimethyltetrahydro-2H-pyran
CID 57699661
3-Bromo-2-cycloheptyloxane
CID 173272972
4-Bromo-2-(oxan-4-yl)oxane
CID 177151393
1-(Bromomethyl)-1-(2-butoxyethoxy)cycloheptane
CID 55036314
1-(Bromomethyl)-1-(cyclohexylmethoxy)cycloheptane
CID 55193061
1-(Bromomethyl)-1-heptoxycycloheptane
CID 55193628
1-(Bromomethyl)-1-(2-methoxyethoxy)cycloheptane
CID 62108153
3-(((1-(Bromomethyl)cycloheptyl)oxy)methyl)tetrahydrofuran
CID 62108522
1-(Bromomethyl)-1-(2-ethoxyethoxy)cycloheptane
CID 62112038
1-(Bromomethyl)-1-(2-methylpropoxy)cycloheptane
CID 62112365
1-(Bromomethyl)-1-(3-methoxypropoxy)cycloheptane
CID 62112543

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane (CID 62382929) is 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane is BrCC1(OCC2CCOCC2)CCCCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane?
The InChIKey is DNSZGESUYKMBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO2/c15-12-14(7-3-1-2-4-8-14)17-11-13-5-9-16-10-6-13/h13H,1-12H2.
What are the key properties of 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane?
4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane has a molecular weight of 305.26 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cycloheptyl]oxymethyl]oxane is sourced from PubChem (CID 62382929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).