3,4-dichlorobutanal

C4H6Cl2O — CID 14914315

IUPAC3,4-dichlorobutanal
SMILESO=CCC(Cl)CCl
InChIInChI=1S/C4H6Cl2O/c5-3-4(6)1-2-7/h2,4H,1,3H2
InChIKeyIGSINHLIWODSLM-UHFFFAOYSA-N
MW141.00 g/mol
LogP1.42
Rot. Bonds3

About 3,4-dichlorobutanal

3,4-dichlorobutanal (PubChem CID 14914315) has the molecular formula C4H6Cl2O and a molecular weight of 141.00 g/mol. Its IUPAC name is 3,4-dichlorobutanal.

Molecular Properties

Compound Name3,4-dichlorobutanal
PubChem CID14914315
Molecular FormulaC4H6Cl2O
Molecular Weight141.00 g/mol
Exact Mass139.98
IUPAC Name3,4-dichlorobutanal
SMILESO=CCC(Cl)CCl
InChIInChI=1S/C4H6Cl2O/c5-3-4(6)1-2-7/h2,4H,1,3H2
InChIKeyIGSINHLIWODSLM-UHFFFAOYSA-N
XLogP1.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.00
LogP ≤ 51.42
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 3,4-dichlorobutanal?
The IUPAC name of 3,4-dichlorobutanal (CID 14914315) is 3,4-dichlorobutanal.
What is the SMILES notation for 3,4-dichlorobutanal?
The canonical SMILES for 3,4-dichlorobutanal is O=CCC(Cl)CCl.
What is the InChIKey of 3,4-dichlorobutanal?
The InChIKey is IGSINHLIWODSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O/c5-3-4(6)1-2-7/h2,4H,1,3H2.
What are the key properties of 3,4-dichlorobutanal?
3,4-dichlorobutanal has a molecular weight of 141.00 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorobutanal is sourced from PubChem (CID 14914315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).