dichloromethane;2,3-dimethylbutanal

C7H14Cl2O — CID 174845738

IUPACdichloromethane;2,3-dimethylbutanal
SMILESCC(C)C(C)C=O.ClCCl
InChIInChI=1S/C6H12O.CH2Cl2/c1-5(2)6(3)4-7;2-1-3/h4-6H,1-3H3;1H2
InChIKeyRIINKWZIZUIJNG-UHFFFAOYSA-N
MW185.09 g/mol
LogP2.90
Rot. Bonds2

About dichloromethane;2,3-dimethylbutanal

dichloromethane;2,3-dimethylbutanal (PubChem CID 174845738) has the molecular formula C7H14Cl2O and a molecular weight of 185.09 g/mol. Its IUPAC name is dichloromethane;2,3-dimethylbutanal.

Molecular Properties

Compound Namedichloromethane;2,3-dimethylbutanal
PubChem CID174845738
Molecular FormulaC7H14Cl2O
Molecular Weight185.09 g/mol
Exact Mass184.04
IUPAC Namedichloromethane;2,3-dimethylbutanal
SMILESCC(C)C(C)C=O.ClCCl
InChIInChI=1S/C6H12O.CH2Cl2/c1-5(2)6(3)4-7;2-1-3/h4-6H,1-3H3;1H2
InChIKeyRIINKWZIZUIJNG-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.09
LogP ≤ 52.90
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'}

Analyze dichloromethane;2,3-dimethylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2,3-dimethylbutanal?
The IUPAC name of dichloromethane;2,3-dimethylbutanal (CID 174845738) is dichloromethane;2,3-dimethylbutanal.
What is the SMILES notation for dichloromethane;2,3-dimethylbutanal?
The canonical SMILES for dichloromethane;2,3-dimethylbutanal is CC(C)C(C)C=O.ClCCl.
What is the InChIKey of dichloromethane;2,3-dimethylbutanal?
The InChIKey is RIINKWZIZUIJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.CH2Cl2/c1-5(2)6(3)4-7;2-1-3/h4-6H,1-3H3;1H2.
What are the key properties of dichloromethane;2,3-dimethylbutanal?
dichloromethane;2,3-dimethylbutanal has a molecular weight of 185.09 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;2,3-dimethylbutanal is sourced from PubChem (CID 174845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).