1,2-dichloro-3,4-dimethoxybutane

C6H12Cl2O2 — CID 12602945

IUPAC1,2-dichloro-3,4-dimethoxybutane
SMILESCOCC(OC)C(Cl)CCl
InChIInChI=1S/C6H12Cl2O2/c1-9-4-6(10-2)5(8)3-7/h5-6H,3-4H2,1-2H3
InChIKeyWWHYHAVPMLKWSA-UHFFFAOYSA-N
MW187.07 g/mol
LogP1.49
Rot. Bonds5

About 1,2-dichloro-3,4-dimethoxybutane

1,2-dichloro-3,4-dimethoxybutane (PubChem CID 12602945) has the molecular formula C6H12Cl2O2 and a molecular weight of 187.07 g/mol. Its IUPAC name is 1,2-dichloro-3,4-dimethoxybutane.

Molecular Properties

Compound Name1,2-dichloro-3,4-dimethoxybutane
PubChem CID12602945
Molecular FormulaC6H12Cl2O2
Molecular Weight187.07 g/mol
Exact Mass186.02
IUPAC Name1,2-dichloro-3,4-dimethoxybutane
SMILESCOCC(OC)C(Cl)CCl
InChIInChI=1S/C6H12Cl2O2/c1-9-4-6(10-2)5(8)3-7/h5-6H,3-4H2,1-2H3
InChIKeyWWHYHAVPMLKWSA-UHFFFAOYSA-N
XLogP1.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.07
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-dichloro-3,4-dimethoxybutane 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 1,2-dichloro-3,4-dimethoxybutane?
The IUPAC name of 1,2-dichloro-3,4-dimethoxybutane (CID 12602945) is 1,2-dichloro-3,4-dimethoxybutane.
What is the SMILES notation for 1,2-dichloro-3,4-dimethoxybutane?
The canonical SMILES for 1,2-dichloro-3,4-dimethoxybutane is COCC(OC)C(Cl)CCl.
What is the InChIKey of 1,2-dichloro-3,4-dimethoxybutane?
The InChIKey is WWHYHAVPMLKWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O2/c1-9-4-6(10-2)5(8)3-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,2-dichloro-3,4-dimethoxybutane?
1,2-dichloro-3,4-dimethoxybutane has a molecular weight of 187.07 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3,4-dimethoxybutane is sourced from PubChem (CID 12602945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).