2-(chloromethyl)-3-methylbutanal

C6H11ClO — CID 173430796

IUPAC2-(chloromethyl)-3-methylbutanal
SMILESCC(C)C(C=O)CCl
InChIInChI=1S/C6H11ClO/c1-5(2)6(3-7)4-8/h4-6H,3H2,1-2H3
InChIKeyWYPUADMUFGZLCC-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.70
Rot. Bonds3

About 2-(chloromethyl)-3-methylbutanal

2-(chloromethyl)-3-methylbutanal (PubChem CID 173430796) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methylbutanal.

Molecular Properties

Compound Name2-(chloromethyl)-3-methylbutanal
PubChem CID173430796
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name2-(chloromethyl)-3-methylbutanal
SMILESCC(C)C(C=O)CCl
InChIInChI=1S/C6H11ClO/c1-5(2)6(3-7)4-8/h4-6H,3H2,1-2H3
InChIKeyWYPUADMUFGZLCC-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 51.70
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-(chloromethyl)-3-methylbutanal?
The IUPAC name of 2-(chloromethyl)-3-methylbutanal (CID 173430796) is 2-(chloromethyl)-3-methylbutanal.
What is the SMILES notation for 2-(chloromethyl)-3-methylbutanal?
The canonical SMILES for 2-(chloromethyl)-3-methylbutanal is CC(C)C(C=O)CCl.
What is the InChIKey of 2-(chloromethyl)-3-methylbutanal?
The InChIKey is WYPUADMUFGZLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-5(2)6(3-7)4-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-methylbutanal?
2-(chloromethyl)-3-methylbutanal has a molecular weight of 134.61 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methylbutanal is sourced from PubChem (CID 173430796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).