5,5-dichloropentanal

C5H8Cl2O — CID 19867400

IUPAC5,5-dichloropentanal
SMILESO=CCCCC(Cl)Cl
InChIInChI=1S/C5H8Cl2O/c6-5(7)3-1-2-4-8/h4-5H,1-3H2
InChIKeyBQIYUCPIUJKXFR-UHFFFAOYSA-N
MW155.02 g/mol
LogP2.16
Rot. Bonds4

About 5,5-dichloropentanal

5,5-dichloropentanal (PubChem CID 19867400) has the molecular formula C5H8Cl2O and a molecular weight of 155.02 g/mol. Its IUPAC name is 5,5-dichloropentanal.

Molecular Properties

Compound Name5,5-dichloropentanal
PubChem CID19867400
Molecular FormulaC5H8Cl2O
Molecular Weight155.02 g/mol
Exact Mass154.00
IUPAC Name5,5-dichloropentanal
SMILESO=CCCCC(Cl)Cl
InChIInChI=1S/C5H8Cl2O/c6-5(7)3-1-2-4-8/h4-5H,1-3H2
InChIKeyBQIYUCPIUJKXFR-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.02
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloropentanal?
The IUPAC name of 5,5-dichloropentanal (CID 19867400) is 5,5-dichloropentanal.
What is the SMILES notation for 5,5-dichloropentanal?
The canonical SMILES for 5,5-dichloropentanal is O=CCCCC(Cl)Cl.
What is the InChIKey of 5,5-dichloropentanal?
The InChIKey is BQIYUCPIUJKXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O/c6-5(7)3-1-2-4-8/h4-5H,1-3H2.
What are the key properties of 5,5-dichloropentanal?
5,5-dichloropentanal has a molecular weight of 155.02 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloropentanal is sourced from PubChem (CID 19867400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).