4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane

C12H21BrO3 — CID 114772655

IUPAC4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane
SMILESBrCC1(OCC2CCCCO2)CCOCC1
InChIInChI=1S/C12H21BrO3/c13-10-12(4-7-14-8-5-12)16-9-11-3-1-2-6-15-11/h11H,1-10H2
InChIKeyQMIGWGOBBRLRAR-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.52
Rot. Bonds4

About 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane

4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane (PubChem CID 114772655) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane
PubChem CID114772655
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Name4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane
SMILESBrCC1(OCC2CCCCO2)CCOCC1
InChIInChI=1S/C12H21BrO3/c13-10-12(4-7-14-8-5-12)16-9-11-3-1-2-6-15-11/h11H,1-10H2
InChIKeyQMIGWGOBBRLRAR-UHFFFAOYSA-N
XLogP2.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(oxan-2-ylmethoxy)oxane-4-carboxylic acid
CID 114994237
2-[[1-(iodomethyl)cyclohexyl]oxymethyl]oxane
CID 114772663
N-[[1-(oxan-2-ylmethoxy)cyclohexyl]methyl]propan-2-amine
CID 62106678
2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane
CID 114772658
2-[[1-(bromomethyl)cyclobutyl]methoxymethyl]oxolane
CID 65007578
[4,4-dimethyl-1-(oxolan-2-ylmethoxy)cyclohexyl]methanamine
CID 65050953
(2S)-2-(bromomethyl)oxane
CID 13022883
N-[[1-(oxolan-2-ylmethoxy)cycloheptyl]methyl]cyclopropanamine
CID 55036625
N-[[1-(oxolan-2-ylmethoxy)cyclohexyl]methyl]cyclopropanamine
CID 62107940
3-[[1-(bromomethyl)cyclohexyl]oxymethyl]oxolane
CID 62108159
4-(bromomethyl)-4-pentoxyoxane
CID 114773694
[1-(oxolan-2-ylmethoxy)-4-propan-2-ylcyclohexyl]methanamine
CID 62107413

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane?
The IUPAC name of 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane (CID 114772655) is 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane is BrCC1(OCC2CCCCO2)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane?
The InChIKey is QMIGWGOBBRLRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3/c13-10-12(4-7-14-8-5-12)16-9-11-3-1-2-6-15-11/h11H,1-10H2.
What are the key properties of 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane?
4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane has a molecular weight of 293.20 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane is sourced from PubChem (CID 114772655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).