1,1-dichloro-2,2-diethoxyethane

C6H12Cl2O2 — CID 12080

IUPAC1,1-dichloro-2,2-diethoxyethane
SMILESCCOC(OCC)C(Cl)Cl
InChIInChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3
InChIKeyCDHLQZJRWKQATP-UHFFFAOYSA-N
MW187.07 g/mol
LogP2.19
Rot. Bonds5

About 1,1-dichloro-2,2-diethoxyethane

1,1-dichloro-2,2-diethoxyethane (PubChem CID 12080) has the molecular formula C6H12Cl2O2 and a molecular weight of 187.07 g/mol. Its IUPAC name is 1,1-dichloro-2,2-diethoxyethane.

Molecular Properties

Compound Name1,1-dichloro-2,2-diethoxyethane
PubChem CID12080
Molecular FormulaC6H12Cl2O2
Molecular Weight187.07 g/mol
Exact Mass186.02
IUPAC Name1,1-dichloro-2,2-diethoxyethane
SMILESCCOC(OCC)C(Cl)Cl
InChIInChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3
InChIKeyCDHLQZJRWKQATP-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-2,2-diethoxyethane?
The IUPAC name of 1,1-dichloro-2,2-diethoxyethane (CID 12080) is 1,1-dichloro-2,2-diethoxyethane.
What is the SMILES notation for 1,1-dichloro-2,2-diethoxyethane?
The canonical SMILES for 1,1-dichloro-2,2-diethoxyethane is CCOC(OCC)C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-2,2-diethoxyethane?
The InChIKey is CDHLQZJRWKQATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1-dichloro-2,2-diethoxyethane?
1,1-dichloro-2,2-diethoxyethane has a molecular weight of 187.07 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-2,2-diethoxyethane is sourced from PubChem (CID 12080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).