ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate

C12H25Cl3O5 — CID 173347819

IUPACethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
SMILESC=C.CCOC(=O)C(Cl)(Cl)Cl.CCOCC.OCCO
InChIInChI=1S/C4H5Cl3O2.C4H10O.C2H6O2.C2H4/c1-2-9-3(8)4(5,6)7;1-3-5-4-2;3-1-2-4;1-2/h2H2,1H3;3-4H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyTWUDSFZOUOJQEG-UHFFFAOYSA-N
MW355.69 g/mol
LogP2.74
Rot. Bonds4

About ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate

ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate (PubChem CID 173347819) has the molecular formula C12H25Cl3O5 and a molecular weight of 355.69 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
PubChem CID173347819
Molecular FormulaC12H25Cl3O5
Molecular Weight355.69 g/mol
Exact Mass354.08
IUPAC Nameethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
SMILESC=C.CCOC(=O)C(Cl)(Cl)Cl.CCOCC.OCCO
InChIInChI=1S/C4H5Cl3O2.C4H10O.C2H6O2.C2H4/c1-2-9-3(8)4(5,6)7;1-3-5-4-2;3-1-2-4;1-2/h2H2,1H3;3-4H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyTWUDSFZOUOJQEG-UHFFFAOYSA-N
XLogP2.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate?
The IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate (CID 173347819) is ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate.
What is the SMILES notation for ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate?
The canonical SMILES for ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate is C=C.CCOC(=O)C(Cl)(Cl)Cl.CCOCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate?
The InChIKey is TWUDSFZOUOJQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O2.C4H10O.C2H6O2.C2H4/c1-2-9-3(8)4(5,6)7;1-3-5-4-2;3-1-2-4;1-2/h2H2,1H3;3-4H2,1-2H3;3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate?
ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate has a molecular weight of 355.69 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 173347819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).