butane;2,2-dichloroacetaldehyde

C6H12Cl2O — CID 88501996

IUPACbutane;2,2-dichloroacetaldehyde
SMILESCCCC.O=CC(Cl)Cl
InChIInChI=1S/C4H10.C2H2Cl2O/c1-3-4-2;3-2(4)1-5/h3-4H2,1-2H3;1-2H
InChIKeyRTEOREXQUVSJSA-UHFFFAOYSA-N
MW171.07 g/mol
LogP2.80
Rot. Bonds2

About butane;2,2-dichloroacetaldehyde

butane;2,2-dichloroacetaldehyde (PubChem CID 88501996) has the molecular formula C6H12Cl2O and a molecular weight of 171.07 g/mol. Its IUPAC name is butane;2,2-dichloroacetaldehyde.

Molecular Properties

Compound Namebutane;2,2-dichloroacetaldehyde
PubChem CID88501996
Molecular FormulaC6H12Cl2O
Molecular Weight171.07 g/mol
Exact Mass170.03
IUPAC Namebutane;2,2-dichloroacetaldehyde
SMILESCCCC.O=CC(Cl)Cl
InChIInChI=1S/C4H10.C2H2Cl2O/c1-3-4-2;3-2(4)1-5/h3-4H2,1-2H3;1-2H
InChIKeyRTEOREXQUVSJSA-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;2,2-dichloroacetaldehyde?
The IUPAC name of butane;2,2-dichloroacetaldehyde (CID 88501996) is butane;2,2-dichloroacetaldehyde.
What is the SMILES notation for butane;2,2-dichloroacetaldehyde?
The canonical SMILES for butane;2,2-dichloroacetaldehyde is CCCC.O=CC(Cl)Cl.
What is the InChIKey of butane;2,2-dichloroacetaldehyde?
The InChIKey is RTEOREXQUVSJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C2H2Cl2O/c1-3-4-2;3-2(4)1-5/h3-4H2,1-2H3;1-2H.
What are the key properties of butane;2,2-dichloroacetaldehyde?
butane;2,2-dichloroacetaldehyde has a molecular weight of 171.07 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dichloroacetaldehyde is sourced from PubChem (CID 88501996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).