4-(bromomethyl)-4-(2-butoxyethoxy)oxane

C12H23BrO3 — CID 114773270

IUPAC4-(bromomethyl)-4-(2-butoxyethoxy)oxane
SMILESCCCCOCCOC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO3/c1-2-3-6-14-9-10-16-12(11-13)4-7-15-8-5-12/h2-11H2,1H3
InChIKeyPRVYYTSSQPOXMS-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.76
Rot. Bonds8

About 4-(bromomethyl)-4-(2-butoxyethoxy)oxane

4-(bromomethyl)-4-(2-butoxyethoxy)oxane (PubChem CID 114773270) has the molecular formula C12H23BrO3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-butoxyethoxy)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-butoxyethoxy)oxane
PubChem CID114773270
Molecular FormulaC12H23BrO3
Molecular Weight295.22 g/mol
Exact Mass294.08
IUPAC Name4-(bromomethyl)-4-(2-butoxyethoxy)oxane
SMILESCCCCOCCOC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO3/c1-2-3-6-14-9-10-16-12(11-13)4-7-15-8-5-12/h2-11H2,1H3
InChIKeyPRVYYTSSQPOXMS-UHFFFAOYSA-N
XLogP2.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-4-pentoxyoxane
CID 114773694
1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane
CID 63476016
15-(butoxymethyl)-15-[2-(2-chloroethoxy)ethoxy]-1,4,7,10,13-pentaoxacyclohexadecane
CID 10575221
1-(bromomethyl)-1-(2-ethoxyethoxy)cyclopentane
CID 62112037
1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
CID 63468622
4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane
CID 106666883
4-hexoxy-4-(iodomethyl)oxane
CID 114773517
1-butoxybutane;oxane
CID 22595543
1,4-dioxane;1-pentoxypentane
CID 174356603
4-[(2-butoxyethylamino)methyl]oxan-4-ol
CID 81131048
[4-(2-butoxyethyl)oxan-4-yl]methanamine
CID 62906946
(4-propoxyoxan-4-yl)methanamine
CID 65051760

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(2-butoxyethoxy)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-butoxyethoxy)oxane (CID 114773270) is 4-(bromomethyl)-4-(2-butoxyethoxy)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-butoxyethoxy)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-butoxyethoxy)oxane is CCCCOCCOC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-butoxyethoxy)oxane?
The InChIKey is PRVYYTSSQPOXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3/c1-2-3-6-14-9-10-16-12(11-13)4-7-15-8-5-12/h2-11H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(2-butoxyethoxy)oxane?
4-(bromomethyl)-4-(2-butoxyethoxy)oxane has a molecular weight of 295.22 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-butoxyethoxy)oxane is sourced from PubChem (CID 114773270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).