2,2-dibromo-1-ethoxyethanol

C4H8Br2O2 — CID 18421052

IUPAC2,2-dibromo-1-ethoxyethanol
SMILESCCOC(O)C(Br)Br
InChIInChI=1S/C4H8Br2O2/c1-2-8-4(7)3(5)6/h3-4,7H,2H2,1H3
InChIKeyHUETYMVQPJNJFY-UHFFFAOYSA-N
MW247.91 g/mol
LogP1.46
Rot. Bonds3

About 2,2-dibromo-1-ethoxyethanol

2,2-dibromo-1-ethoxyethanol (PubChem CID 18421052) has the molecular formula C4H8Br2O2 and a molecular weight of 247.91 g/mol. Its IUPAC name is 2,2-dibromo-1-ethoxyethanol.

Molecular Properties

Compound Name2,2-dibromo-1-ethoxyethanol
PubChem CID18421052
Molecular FormulaC4H8Br2O2
Molecular Weight247.91 g/mol
Exact Mass245.89
IUPAC Name2,2-dibromo-1-ethoxyethanol
SMILESCCOC(O)C(Br)Br
InChIInChI=1S/C4H8Br2O2/c1-2-8-4(7)3(5)6/h3-4,7H,2H2,1H3
InChIKeyHUETYMVQPJNJFY-UHFFFAOYSA-N
XLogP1.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.91
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

1,3-diethoxy-2-methylpropane-1,3-diol
CID 162410705
(1R,2S)-1-ethoxybutane-1,2,3,4-tetrol
CID 89316162
ethyl 3-ethoxy-2-[ethoxy(hydroxy)methyl]-3-hydroxypropanoate
CID 118281719
2,2-diethoxy-1-methoxyethanol
CID 123958282
CID 159597367
CID 159597367
1-bromo-1-ethoxypropane
CID 21478527
strontium;1-ethoxyethanol;hydride
CID 174472576
1-ethoxy-2-[ethoxy(sulfanyl)methyl]sulfanylpropan-1-ol
CID 88993519
ethyl 2-[ethoxy(hydroxy)methyl]pentanoate
CID 123662696
2-butyl-1-ethoxyoctan-1-ol
CID 141447207
1-ethoxyethanol;N-methylmethanamine
CID 18941772
ethanamine;1-ethoxyethanol
CID 20501270

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-ethoxyethanol?
The IUPAC name of 2,2-dibromo-1-ethoxyethanol (CID 18421052) is 2,2-dibromo-1-ethoxyethanol.
What is the SMILES notation for 2,2-dibromo-1-ethoxyethanol?
The canonical SMILES for 2,2-dibromo-1-ethoxyethanol is CCOC(O)C(Br)Br.
What is the InChIKey of 2,2-dibromo-1-ethoxyethanol?
The InChIKey is HUETYMVQPJNJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O2/c1-2-8-4(7)3(5)6/h3-4,7H,2H2,1H3.
What are the key properties of 2,2-dibromo-1-ethoxyethanol?
2,2-dibromo-1-ethoxyethanol has a molecular weight of 247.91 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-ethoxyethanol is sourced from PubChem (CID 18421052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).