2,2-dichloroethoxymethanol

C3H6Cl2O2 — CID 71367680

IUPAC2,2-dichloroethoxymethanol
SMILESOCOCC(Cl)Cl
InChIInChI=1S/C3H6Cl2O2/c4-3(5)1-7-2-6/h3,6H,1-2H2
InChIKeyJJMQEJDOKXJXIB-UHFFFAOYSA-N
MW144.98 g/mol
LogP0.76
Rot. Bonds3

About 2,2-dichloroethoxymethanol

2,2-dichloroethoxymethanol (PubChem CID 71367680) has the molecular formula C3H6Cl2O2 and a molecular weight of 144.98 g/mol. Its IUPAC name is 2,2-dichloroethoxymethanol.

Molecular Properties

Compound Name2,2-dichloroethoxymethanol
PubChem CID71367680
Molecular FormulaC3H6Cl2O2
Molecular Weight144.98 g/mol
Exact Mass143.97
IUPAC Name2,2-dichloroethoxymethanol
SMILESOCOCC(Cl)Cl
InChIInChI=1S/C3H6Cl2O2/c4-3(5)1-7-2-6/h3,6H,1-2H2
InChIKeyJJMQEJDOKXJXIB-UHFFFAOYSA-N
XLogP0.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.98
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 2,2-dichloroethoxymethanol?
The IUPAC name of 2,2-dichloroethoxymethanol (CID 71367680) is 2,2-dichloroethoxymethanol.
What is the SMILES notation for 2,2-dichloroethoxymethanol?
The canonical SMILES for 2,2-dichloroethoxymethanol is OCOCC(Cl)Cl.
What is the InChIKey of 2,2-dichloroethoxymethanol?
The InChIKey is JJMQEJDOKXJXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O2/c4-3(5)1-7-2-6/h3,6H,1-2H2.
What are the key properties of 2,2-dichloroethoxymethanol?
2,2-dichloroethoxymethanol has a molecular weight of 144.98 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethoxymethanol is sourced from PubChem (CID 71367680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).