4-bromo-1,1-diethoxybutane

C8H17BrO2 — CID 568500

IUPAC4-bromo-1,1-diethoxybutane
SMILESCCOC(CCCBr)OCC
InChIInChI=1S/C8H17BrO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
InChIKeyCHDTWRLRYKCRTE-UHFFFAOYSA-N
MW225.13 g/mol
LogP2.56
Rot. Bonds7

About 4-bromo-1,1-diethoxybutane

4-bromo-1,1-diethoxybutane (PubChem CID 568500) has the molecular formula C8H17BrO2 and a molecular weight of 225.13 g/mol. Its IUPAC name is 4-bromo-1,1-diethoxybutane.

Molecular Properties

Compound Name4-bromo-1,1-diethoxybutane
PubChem CID568500
Molecular FormulaC8H17BrO2
Molecular Weight225.13 g/mol
Exact Mass224.04
IUPAC Name4-bromo-1,1-diethoxybutane
SMILESCCOC(CCCBr)OCC
InChIInChI=1S/C8H17BrO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
InChIKeyCHDTWRLRYKCRTE-UHFFFAOYSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

16-bromo-1,1-diethoxyhexadecane
CID 88601641
(6-bromo-1-ethoxyhexoxy)-triethylsilane
CID 164532189
potassium 3,3-diethoxypropan-1-olate
CID 23688415
CID 87144633
CID 87144633
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene
CID 163287668
12,12-diethoxydodec-1-ene
CID 146004846
bis(4,4-diethoxybutyl) heptanedioate
CID 139990604
1,1,7,7-tetraethoxyheptan-4-amine
CID 10469545
N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
3-bromo-1,1-diethoxybutane
CID 12682404

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-diethoxybutane?
The IUPAC name of 4-bromo-1,1-diethoxybutane (CID 568500) is 4-bromo-1,1-diethoxybutane.
What is the SMILES notation for 4-bromo-1,1-diethoxybutane?
The canonical SMILES for 4-bromo-1,1-diethoxybutane is CCOC(CCCBr)OCC.
What is the InChIKey of 4-bromo-1,1-diethoxybutane?
The InChIKey is CHDTWRLRYKCRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3.
What are the key properties of 4-bromo-1,1-diethoxybutane?
4-bromo-1,1-diethoxybutane has a molecular weight of 225.13 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1-diethoxybutane is sourced from PubChem (CID 568500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).