2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid

C7H8Cl4O7 — CID 87399658

IUPAC2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid
SMILESO=C(O)C(Cl)(Cl)OCC(O)COC(Cl)(Cl)C(=O)O
InChIInChI=1S/C7H8Cl4O7/c8-6(9,4(13)14)17-1-3(12)2-18-7(10,11)5(15)16/h3,12H,1-2H2,(H,13,14)(H,15,16)
InChIKeySBDKXZAQFVTLFT-UHFFFAOYSA-N
MW345.95 g/mol
LogP0.81
Rot. Bonds8

About 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid

2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid (PubChem CID 87399658) has the molecular formula C7H8Cl4O7 and a molecular weight of 345.95 g/mol. Its IUPAC name is 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid.

Molecular Properties

Compound Name2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid
PubChem CID87399658
Molecular FormulaC7H8Cl4O7
Molecular Weight345.95 g/mol
Exact Mass343.90
IUPAC Name2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid
SMILESO=C(O)C(Cl)(Cl)OCC(O)COC(Cl)(Cl)C(=O)O
InChIInChI=1S/C7H8Cl4O7/c8-6(9,4(13)14)17-1-3(12)2-18-7(10,11)5(15)16/h3,12H,1-2H2,(H,13,14)(H,15,16)
InChIKeySBDKXZAQFVTLFT-UHFFFAOYSA-N
XLogP0.81
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.95
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
2,2-dichloro-2-ethoxyacetic acid
CID 87516880
2,2,2-tris(2,3-dihydroxypropoxy)acetic acid
CID 88705292
2,3-bis(2,3-dihydroxypropoxy)butanedioic acid
CID 174626088
2-(2,3-dihydroxypropoxy)-2-hydroxyacetic acid
CID 87578762
3-[2-(2,3-dihydroxypropoxy)propan-2-yloxy]propane-1,2-diol
CID 22994800
4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid
CID 161121292
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
[1-(2,3-dihydroxypropoxy)-1-hydroxy-2-oxopropyl]phosphonic acid
CID 174675180
[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335

Frequently Asked Questions

What is the IUPAC name of 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid?
The IUPAC name of 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid (CID 87399658) is 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid.
What is the SMILES notation for 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid?
The canonical SMILES for 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid is O=C(O)C(Cl)(Cl)OCC(O)COC(Cl)(Cl)C(=O)O.
What is the InChIKey of 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid?
The InChIKey is SBDKXZAQFVTLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl4O7/c8-6(9,4(13)14)17-1-3(12)2-18-7(10,11)5(15)16/h3,12H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid?
2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid has a molecular weight of 345.95 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[carboxy(dichloro)methoxy]-2-hydroxypropoxy]-2,2-dichloroacetic acid is sourced from PubChem (CID 87399658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).