2,2-dichloro-2-ethoxyacetic acid

C4H6Cl2O3 — CID 87516880

IUPAC2,2-dichloro-2-ethoxyacetic acid
SMILESCCOC(Cl)(Cl)C(=O)O
InChIInChI=1S/C4H6Cl2O3/c1-2-9-4(5,6)3(7)8/h2H2,1H3,(H,7,8)
InChIKeyMEDVKHPKRNHIMT-UHFFFAOYSA-N
MW172.99 g/mol
LogP1.24
Rot. Bonds3

About 2,2-dichloro-2-ethoxyacetic acid

2,2-dichloro-2-ethoxyacetic acid (PubChem CID 87516880) has the molecular formula C4H6Cl2O3 and a molecular weight of 172.99 g/mol. Its IUPAC name is 2,2-dichloro-2-ethoxyacetic acid.

Molecular Properties

Compound Name2,2-dichloro-2-ethoxyacetic acid
PubChem CID87516880
Molecular FormulaC4H6Cl2O3
Molecular Weight172.99 g/mol
Exact Mass171.97
IUPAC Name2,2-dichloro-2-ethoxyacetic acid
SMILESCCOC(Cl)(Cl)C(=O)O
InChIInChI=1S/C4H6Cl2O3/c1-2-9-4(5,6)3(7)8/h2H2,1H3,(H,7,8)
InChIKeyMEDVKHPKRNHIMT-UHFFFAOYSA-N
XLogP1.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.99
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-2-(hydroxymethoxy)acetic acid
CID 166878279
1,1,3-trichloro-1-ethoxybut-3-en-2-one
CID 88701745
2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid
CID 87399658
1,1,1,2,2-pentachloro-2-ethoxyethane
CID 90965191
2-ethoxy-2-propylpentanoic acid
CID 78969603
acetic acid;1,1,1-triethoxyethane
CID 90101940
acetic acid;triethoxymethanamine
CID 175078602
2-ethoxy-2-ethyl-3-methylbutanoic acid
CID 116768994
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427
2-(2-ethoxypropan-2-yloxy)acetic acid
CID 89112124
ethoxyethane;3,3,3-trichloropropanoic acid
CID 88517444
2-ethoxy-2-methyl-3-oxopent-4-enoic acid
CID 174884314

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-ethoxyacetic acid?
The IUPAC name of 2,2-dichloro-2-ethoxyacetic acid (CID 87516880) is 2,2-dichloro-2-ethoxyacetic acid.
What is the SMILES notation for 2,2-dichloro-2-ethoxyacetic acid?
The canonical SMILES for 2,2-dichloro-2-ethoxyacetic acid is CCOC(Cl)(Cl)C(=O)O.
What is the InChIKey of 2,2-dichloro-2-ethoxyacetic acid?
The InChIKey is MEDVKHPKRNHIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O3/c1-2-9-4(5,6)3(7)8/h2H2,1H3,(H,7,8).
What are the key properties of 2,2-dichloro-2-ethoxyacetic acid?
2,2-dichloro-2-ethoxyacetic acid has a molecular weight of 172.99 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-ethoxyacetic acid is sourced from PubChem (CID 87516880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).