2,2-dichloropentanal

C5H8Cl2O — CID 2724599

IUPAC2,2-dichloropentanal
SMILESCCCC(Cl)(Cl)C=O
InChIInChI=1S/C5H8Cl2O/c1-2-3-5(6,7)4-8/h4H,2-3H2,1H3
InChIKeyLXYPCRVXVVHGJF-UHFFFAOYSA-N
MW155.02 g/mol
LogP2.16
Rot. Bonds3

About 2,2-dichloropentanal

2,2-dichloropentanal (PubChem CID 2724599) has the molecular formula C5H8Cl2O and a molecular weight of 155.02 g/mol. Its IUPAC name is 2,2-dichloropentanal.

Molecular Properties

Compound Name2,2-dichloropentanal
PubChem CID2724599
Molecular FormulaC5H8Cl2O
Molecular Weight155.02 g/mol
Exact Mass154.00
IUPAC Name2,2-dichloropentanal
SMILESCCCC(Cl)(Cl)C=O
InChIInChI=1S/C5H8Cl2O/c1-2-3-5(6,7)4-8/h4H,2-3H2,1H3
InChIKeyLXYPCRVXVVHGJF-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropentanal?
The IUPAC name of 2,2-dichloropentanal (CID 2724599) is 2,2-dichloropentanal.
What is the SMILES notation for 2,2-dichloropentanal?
The canonical SMILES for 2,2-dichloropentanal is CCCC(Cl)(Cl)C=O.
What is the InChIKey of 2,2-dichloropentanal?
The InChIKey is LXYPCRVXVVHGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O/c1-2-3-5(6,7)4-8/h4H,2-3H2,1H3.
What are the key properties of 2,2-dichloropentanal?
2,2-dichloropentanal has a molecular weight of 155.02 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropentanal is sourced from PubChem (CID 2724599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).