2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride

C20H42Cl3NO2 — CID 175587557

IUPAC2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride
SMILESC=C.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(Cl)Cl.[Cl-]
InChIInChI=1S/C16H36N.C2H2Cl2O2.C2H4.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1(4)2(5)6;1-2;/h5-16H2,1-4H3;1H,(H,5,6);1-2H2;1H/q+1;;;/p-1
InChIKeyWPHYMSQVOZKLOA-UHFFFAOYSA-M
MW434.92 g/mol
LogP3.68
Rot. Bonds13

About 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride

2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride (PubChem CID 175587557) has the molecular formula C20H42Cl3NO2 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride.

Molecular Properties

Compound Name2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride
PubChem CID175587557
Molecular FormulaC20H42Cl3NO2
Molecular Weight434.92 g/mol
Exact Mass433.23
IUPAC Name2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride
SMILESC=C.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(Cl)Cl.[Cl-]
InChIInChI=1S/C16H36N.C2H2Cl2O2.C2H4.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1(4)2(5)6;1-2;/h5-16H2,1-4H3;1H,(H,5,6);1-2H2;1H/q+1;;;/p-1
InChIKeyWPHYMSQVOZKLOA-UHFFFAOYSA-M
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride?
The IUPAC name of 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride (CID 175587557) is 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride.
What is the SMILES notation for 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride?
The canonical SMILES for 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride is C=C.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(Cl)Cl.[Cl-].
What is the InChIKey of 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride?
The InChIKey is WPHYMSQVOZKLOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C2H2Cl2O2.C2H4.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1(4)2(5)6;1-2;/h5-16H2,1-4H3;1H,(H,5,6);1-2H2;1H/q+1;;;/p-1.
What are the key properties of 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride?
2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride has a molecular weight of 434.92 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride is sourced from PubChem (CID 175587557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).