acetic acid;ethyl carbonochloridate

C5H9ClO4 — CID 162328734

IUPACacetic acid;ethyl carbonochloridate
SMILESCC(=O)O.CCOC(=O)Cl
InChIInChI=1S/C3H5ClO2.C2H4O2/c1-2-6-3(4)5;1-2(3)4/h2H2,1H3;1H3,(H,3,4)
InChIKeyQXXUIDCEGGQNKV-UHFFFAOYSA-N
MW168.58 g/mol
LogP1.47
Rot. Bonds1

About acetic acid;ethyl carbonochloridate

acetic acid;ethyl carbonochloridate (PubChem CID 162328734) has the molecular formula C5H9ClO4 and a molecular weight of 168.58 g/mol. Its IUPAC name is acetic acid;ethyl carbonochloridate.

Molecular Properties

Compound Nameacetic acid;ethyl carbonochloridate
PubChem CID162328734
Molecular FormulaC5H9ClO4
Molecular Weight168.58 g/mol
Exact Mass168.02
IUPAC Nameacetic acid;ethyl carbonochloridate
SMILESCC(=O)O.CCOC(=O)Cl
InChIInChI=1S/C3H5ClO2.C2H4O2/c1-2-6-3(4)5;1-2(3)4/h2H2,1H3;1H3,(H,3,4)
InChIKeyQXXUIDCEGGQNKV-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 acetic acid;ethyl carbonochloridate?
The IUPAC name of acetic acid;ethyl carbonochloridate (CID 162328734) is acetic acid;ethyl carbonochloridate.
What is the SMILES notation for acetic acid;ethyl carbonochloridate?
The canonical SMILES for acetic acid;ethyl carbonochloridate is CC(=O)O.CCOC(=O)Cl.
What is the InChIKey of acetic acid;ethyl carbonochloridate?
The InChIKey is QXXUIDCEGGQNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO2.C2H4O2/c1-2-6-3(4)5;1-2(3)4/h2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl carbonochloridate?
acetic acid;ethyl carbonochloridate 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 acetic acid;ethyl carbonochloridate is sourced from PubChem (CID 162328734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).