carbonochloridic acid;ethyl acetate

C5H9ClO4 — CID 161378426

IUPACcarbonochloridic acid;ethyl acetate
SMILESCCOC(C)=O.O=C(O)Cl
InChIInChI=1S/C4H8O2.CHClO2/c1-3-6-4(2)5;2-1(3)4/h3H2,1-2H3;(H,3,4)
InChIKeyVRJSPTBHYIWFEV-UHFFFAOYSA-N
MW168.58 g/mol
LogP1.47
Rot. Bonds1

About carbonochloridic acid;ethyl acetate

carbonochloridic acid;ethyl acetate (PubChem CID 161378426) has the molecular formula C5H9ClO4 and a molecular weight of 168.58 g/mol. Its IUPAC name is carbonochloridic acid;ethyl acetate.

Molecular Properties

Compound Namecarbonochloridic acid;ethyl acetate
PubChem CID161378426
Molecular FormulaC5H9ClO4
Molecular Weight168.58 g/mol
Exact Mass168.02
IUPAC Namecarbonochloridic acid;ethyl acetate
SMILESCCOC(C)=O.O=C(O)Cl
InChIInChI=1S/C4H8O2.CHClO2/c1-3-6-4(2)5;2-1(3)4/h3H2,1-2H3;(H,3,4)
InChIKeyVRJSPTBHYIWFEV-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonochloridic acid;ethyl acetate?
The IUPAC name of carbonochloridic acid;ethyl acetate (CID 161378426) is carbonochloridic acid;ethyl acetate.
What is the SMILES notation for carbonochloridic acid;ethyl acetate?
The canonical SMILES for carbonochloridic acid;ethyl acetate is CCOC(C)=O.O=C(O)Cl.
What is the InChIKey of carbonochloridic acid;ethyl acetate?
The InChIKey is VRJSPTBHYIWFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CHClO2/c1-3-6-4(2)5;2-1(3)4/h3H2,1-2H3;(H,3,4).
What are the key properties of carbonochloridic acid;ethyl acetate?
carbonochloridic acid;ethyl acetate has a molecular weight of 168.58 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonochloridic acid;ethyl acetate is sourced from PubChem (CID 161378426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).