2-(1,4-dibromobutan-2-yloxy)oxane

C9H16Br2O2 — CID 15067929

IUPAC2-(1,4-dibromobutan-2-yloxy)oxane
SMILESBrCCC(CBr)OC1CCCCO1
InChIInChI=1S/C9H16Br2O2/c10-5-4-8(7-11)13-9-3-1-2-6-12-9/h8-9H,1-7H2
InChIKeyNAGLJVNDZPICHE-UHFFFAOYSA-N
MW316.03 g/mol
LogP3.08
Rot. Bonds5

About 2-(1,4-dibromobutan-2-yloxy)oxane

2-(1,4-dibromobutan-2-yloxy)oxane (PubChem CID 15067929) has the molecular formula C9H16Br2O2 and a molecular weight of 316.03 g/mol. Its IUPAC name is 2-(1,4-dibromobutan-2-yloxy)oxane.

Molecular Properties

Compound Name2-(1,4-dibromobutan-2-yloxy)oxane
PubChem CID15067929
Molecular FormulaC9H16Br2O2
Molecular Weight316.03 g/mol
Exact Mass313.95
IUPAC Name2-(1,4-dibromobutan-2-yloxy)oxane
SMILESBrCCC(CBr)OC1CCCCO1
InChIInChI=1S/C9H16Br2O2/c10-5-4-8(7-11)13-9-3-1-2-6-12-9/h8-9H,1-7H2
InChIKeyNAGLJVNDZPICHE-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 53.08
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

(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
CID 122365358
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
2-(1,1,1,3,3,3-hexabromopropan-2-yloxy)oxolane
CID 18927784
2-(12-bromododecoxy)oxane
CID 11078592
2-butan-2-yloxyoxane
CID 559028
(3R)-3-[(2R)-oxan-2-yl]oxybutan-1-amine
CID 98010101
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
3-(oxan-2-yloxy)-4-propoxybutan-1-amine
CID 23468125
2-(4-bromo-2,3-dimethylbutoxy)oxane
CID 14731941
zinc 2-(3-bromopropoxy)oxane
CID 175895645
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dibromobutan-2-yloxy)oxane?
The IUPAC name of 2-(1,4-dibromobutan-2-yloxy)oxane (CID 15067929) is 2-(1,4-dibromobutan-2-yloxy)oxane.
What is the SMILES notation for 2-(1,4-dibromobutan-2-yloxy)oxane?
The canonical SMILES for 2-(1,4-dibromobutan-2-yloxy)oxane is BrCCC(CBr)OC1CCCCO1.
What is the InChIKey of 2-(1,4-dibromobutan-2-yloxy)oxane?
The InChIKey is NAGLJVNDZPICHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br2O2/c10-5-4-8(7-11)13-9-3-1-2-6-12-9/h8-9H,1-7H2.
What are the key properties of 2-(1,4-dibromobutan-2-yloxy)oxane?
2-(1,4-dibromobutan-2-yloxy)oxane has a molecular weight of 316.03 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dibromobutan-2-yloxy)oxane is sourced from PubChem (CID 15067929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).