2-bromoacetaldehyde;1,1-diethoxyethane;ethene

C10H21BrO3 — CID 87787901

IUPAC2-bromoacetaldehyde;1,1-diethoxyethane;ethene
SMILESC=C.CCOC(C)OCC.O=CCBr
InChIInChI=1S/C6H14O2.C2H3BrO.C2H4/c1-4-7-6(3)8-5-2;3-1-2-4;1-2/h6H,4-5H2,1-3H3;2H,1H2;1-2H2
InChIKeyAPHVPOADNMOZBP-UHFFFAOYSA-N
MW269.18 g/mol
LogP2.79
Rot. Bonds5

About 2-bromoacetaldehyde;1,1-diethoxyethane;ethene

2-bromoacetaldehyde;1,1-diethoxyethane;ethene (PubChem CID 87787901) has the molecular formula C10H21BrO3 and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-bromoacetaldehyde;1,1-diethoxyethane;ethene.

Molecular Properties

Compound Name2-bromoacetaldehyde;1,1-diethoxyethane;ethene
PubChem CID87787901
Molecular FormulaC10H21BrO3
Molecular Weight269.18 g/mol
Exact Mass268.07
IUPAC Name2-bromoacetaldehyde;1,1-diethoxyethane;ethene
SMILESC=C.CCOC(C)OCC.O=CCBr
InChIInChI=1S/C6H14O2.C2H3BrO.C2H4/c1-4-7-6(3)8-5-2;3-1-2-4;1-2/h6H,4-5H2,1-3H3;2H,1H2;1-2H2
InChIKeyAPHVPOADNMOZBP-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxyethane
CID 7765
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
1,1-diethoxyethane;2-methylpropanedial
CID 88830026
2-bromopropanal;cyclopropane;1,1-diethoxyethane
CID 87882353
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane;sulfane
CID 87563963
2-cyclohexylpropanal;1,1-diethoxyethane;ethene
CID 88595952
carbonic acid;1,1-diethoxyethane
CID 87827362
butane;1,1-diethoxyethane;ethenone
CID 87967694
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
1,1-diethoxyethane;N-methylmethanamine
CID 90073696
1-ethoxy-1-[1-(1-ethoxyethoxymethoxy)ethoxymethoxy]ethane
CID 161169297

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetaldehyde;1,1-diethoxyethane;ethene?
The IUPAC name of 2-bromoacetaldehyde;1,1-diethoxyethane;ethene (CID 87787901) is 2-bromoacetaldehyde;1,1-diethoxyethane;ethene.
What is the SMILES notation for 2-bromoacetaldehyde;1,1-diethoxyethane;ethene?
The canonical SMILES for 2-bromoacetaldehyde;1,1-diethoxyethane;ethene is C=C.CCOC(C)OCC.O=CCBr.
What is the InChIKey of 2-bromoacetaldehyde;1,1-diethoxyethane;ethene?
The InChIKey is APHVPOADNMOZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H3BrO.C2H4/c1-4-7-6(3)8-5-2;3-1-2-4;1-2/h6H,4-5H2,1-3H3;2H,1H2;1-2H2.
What are the key properties of 2-bromoacetaldehyde;1,1-diethoxyethane;ethene?
2-bromoacetaldehyde;1,1-diethoxyethane;ethene has a molecular weight of 269.18 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetaldehyde;1,1-diethoxyethane;ethene is sourced from PubChem (CID 87787901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).