ethyl carbonochloridate;propanoic acid

C6H11ClO4 — CID 175322247

IUPACethyl carbonochloridate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)Cl
InChIInChI=1S/C3H5ClO2.C3H6O2/c1-2-6-3(4)5;1-2-3(4)5/h2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyVKRCXWFZHASOJV-UHFFFAOYSA-N
MW182.60 g/mol
LogP1.86
Rot. Bonds2

About ethyl carbonochloridate;propanoic acid

ethyl carbonochloridate;propanoic acid (PubChem CID 175322247) has the molecular formula C6H11ClO4 and a molecular weight of 182.60 g/mol. Its IUPAC name is ethyl carbonochloridate;propanoic acid.

Molecular Properties

Compound Nameethyl carbonochloridate;propanoic acid
PubChem CID175322247
Molecular FormulaC6H11ClO4
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Nameethyl carbonochloridate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)Cl
InChIInChI=1S/C3H5ClO2.C3H6O2/c1-2-6-3(4)5;1-2-3(4)5/h2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyVKRCXWFZHASOJV-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 51.86
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 ethyl carbonochloridate;propanoic acid?
The IUPAC name of ethyl carbonochloridate;propanoic acid (CID 175322247) is ethyl carbonochloridate;propanoic acid.
What is the SMILES notation for ethyl carbonochloridate;propanoic acid?
The canonical SMILES for ethyl carbonochloridate;propanoic acid is CCC(=O)O.CCOC(=O)Cl.
What is the InChIKey of ethyl carbonochloridate;propanoic acid?
The InChIKey is VKRCXWFZHASOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO2.C3H6O2/c1-2-6-3(4)5;1-2-3(4)5/h2H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of ethyl carbonochloridate;propanoic acid?
ethyl carbonochloridate;propanoic acid has a molecular weight of 182.60 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;propanoic acid is sourced from PubChem (CID 175322247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).