2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene

C16H24Cl2O5 — CID 173204814

IUPAC2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene
SMILESCC(C)=O.CCOC(C)=O.Cc1ccccc1.O=C(O)C(Cl)Cl
InChIInChI=1S/C7H8.C4H8O2.C3H6O.C2H2Cl2O2/c1-7-5-3-2-4-6-7;1-3-6-4(2)5;1-3(2)4;3-1(4)2(5)6/h2-6H,1H3;3H2,1-2H3;1-2H3;1H,(H,5,6)
InChIKeyDHDKIRLIDJJDIT-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.03
Rot. Bonds2

About 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene

2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene (PubChem CID 173204814) has the molecular formula C16H24Cl2O5 and a molecular weight of 367.27 g/mol. Its IUPAC name is 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene.

Molecular Properties

Compound Name2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene
PubChem CID173204814
Molecular FormulaC16H24Cl2O5
Molecular Weight367.27 g/mol
Exact Mass366.10
IUPAC Name2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene
SMILESCC(C)=O.CCOC(C)=O.Cc1ccccc1.O=C(O)C(Cl)Cl
InChIInChI=1S/C7H8.C4H8O2.C3H6O.C2H2Cl2O2/c1-7-5-3-2-4-6-7;1-3-6-4(2)5;1-3(2)4;3-1(4)2(5)6/h2-6H,1H3;3H2,1-2H3;1-2H3;1H,(H,5,6)
InChIKeyDHDKIRLIDJJDIT-UHFFFAOYSA-N
XLogP4.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene?
The IUPAC name of 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene (CID 173204814) is 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene.
What is the SMILES notation for 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene?
The canonical SMILES for 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene is CC(C)=O.CCOC(C)=O.Cc1ccccc1.O=C(O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene?
The InChIKey is DHDKIRLIDJJDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H8O2.C3H6O.C2H2Cl2O2/c1-7-5-3-2-4-6-7;1-3-6-4(2)5;1-3(2)4;3-1(4)2(5)6/h2-6H,1H3;3H2,1-2H3;1-2H3;1H,(H,5,6).
What are the key properties of 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene?
2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene has a molecular weight of 367.27 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid;ethyl acetate;propan-2-one;toluene is sourced from PubChem (CID 173204814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).