3-chloro-2-(chloromethyl)-2-methylpropanal

C5H8Cl2O — CID 19788375

IUPAC3-chloro-2-(chloromethyl)-2-methylpropanal
SMILESCC(C=O)(CCl)CCl
InChIInChI=1S/C5H8Cl2O/c1-5(2-6,3-7)4-8/h4H,2-3H2,1H3
InChIKeyIBJZNSBIAUSULI-UHFFFAOYSA-N
MW155.02 g/mol
LogP1.67
Rot. Bonds3

About 3-chloro-2-(chloromethyl)-2-methylpropanal

3-chloro-2-(chloromethyl)-2-methylpropanal (PubChem CID 19788375) has the molecular formula C5H8Cl2O and a molecular weight of 155.02 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-2-methylpropanal.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-2-methylpropanal
PubChem CID19788375
Molecular FormulaC5H8Cl2O
Molecular Weight155.02 g/mol
Exact Mass154.00
IUPAC Name3-chloro-2-(chloromethyl)-2-methylpropanal
SMILESCC(C=O)(CCl)CCl
InChIInChI=1S/C5H8Cl2O/c1-5(2-6,3-7)4-8/h4H,2-3H2,1H3
InChIKeyIBJZNSBIAUSULI-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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-chloro-2-(chloromethyl)-2-methylpropanal?
The IUPAC name of 3-chloro-2-(chloromethyl)-2-methylpropanal (CID 19788375) is 3-chloro-2-(chloromethyl)-2-methylpropanal.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-2-methylpropanal?
The canonical SMILES for 3-chloro-2-(chloromethyl)-2-methylpropanal is CC(C=O)(CCl)CCl.
What is the InChIKey of 3-chloro-2-(chloromethyl)-2-methylpropanal?
The InChIKey is IBJZNSBIAUSULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O/c1-5(2-6,3-7)4-8/h4H,2-3H2,1H3.
What are the key properties of 3-chloro-2-(chloromethyl)-2-methylpropanal?
3-chloro-2-(chloromethyl)-2-methylpropanal has a molecular weight of 155.02 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-2-methylpropanal is sourced from PubChem (CID 19788375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).