ethoxyethane;3,3,3-trichloropropanoic acid

C7H13Cl3O3 — CID 88517444

IUPACethoxyethane;3,3,3-trichloropropanoic acid
SMILESCCOCC.O=C(O)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H10O.C3H3Cl3O2/c1-3-5-4-2;4-3(5,6)1-2(7)8/h3-4H2,1-2H3;1H2,(H,7,8)
InChIKeyLOABASLALSUWHE-UHFFFAOYSA-N
MW251.54 g/mol
LogP2.87
Rot. Bonds3

About ethoxyethane;3,3,3-trichloropropanoic acid

ethoxyethane;3,3,3-trichloropropanoic acid (PubChem CID 88517444) has the molecular formula C7H13Cl3O3 and a molecular weight of 251.54 g/mol. Its IUPAC name is ethoxyethane;3,3,3-trichloropropanoic acid.

Molecular Properties

Compound Nameethoxyethane;3,3,3-trichloropropanoic acid
PubChem CID88517444
Molecular FormulaC7H13Cl3O3
Molecular Weight251.54 g/mol
Exact Mass249.99
IUPAC Nameethoxyethane;3,3,3-trichloropropanoic acid
SMILESCCOCC.O=C(O)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H10O.C3H3Cl3O2/c1-3-5-4-2;4-3(5,6)1-2(7)8/h3-4H2,1-2H3;1H2,(H,7,8)
InChIKeyLOABASLALSUWHE-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 52.87
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

3,3,3-trichloropropanoic acid;hydrate
CID 87720469
sodium;hydride;3,3,3-trichloropropanoic acid
CID 175000936
ethoxyethane;tetrachloromethane
CID 87294863
3,3-dichlorobutanoic acid
CID 56997062
2-ethoxyacetic acid
CID 159744705
dichloromethane;2-ethoxyacetic acid
CID 87359195
3-chloro-3-methylpentanoic acid
CID 13378180
ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
CID 173347819
2-aminooxyacetic acid;chloromethane;2-ethoxyacetic acid
CID 158293749
carbonic acid;2-ethoxyacetic acid
CID 174869478
acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxyethane
CID 174687699
benzoic acid;chloroform;ethoxyethane;hydrochloride
CID 70571094

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;3,3,3-trichloropropanoic acid?
The IUPAC name of ethoxyethane;3,3,3-trichloropropanoic acid (CID 88517444) is ethoxyethane;3,3,3-trichloropropanoic acid.
What is the SMILES notation for ethoxyethane;3,3,3-trichloropropanoic acid?
The canonical SMILES for ethoxyethane;3,3,3-trichloropropanoic acid is CCOCC.O=C(O)CC(Cl)(Cl)Cl.
What is the InChIKey of ethoxyethane;3,3,3-trichloropropanoic acid?
The InChIKey is LOABASLALSUWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H3Cl3O2/c1-3-5-4-2;4-3(5,6)1-2(7)8/h3-4H2,1-2H3;1H2,(H,7,8).
What are the key properties of ethoxyethane;3,3,3-trichloropropanoic acid?
ethoxyethane;3,3,3-trichloropropanoic acid has a molecular weight of 251.54 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;3,3,3-trichloropropanoic acid is sourced from PubChem (CID 88517444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).