ethyl 2-acetyloxy-3-chloropropanoate

C7H11ClO4 — CID 86007669

IUPACethyl 2-acetyloxy-3-chloropropanoate
SMILESCCOC(=O)C(CCl)OC(C)=O
InChIInChI=1S/C7H11ClO4/c1-3-11-7(10)6(4-8)12-5(2)9/h6H,3-4H2,1-2H3
InChIKeyIVHLGUGZRTYAOK-UHFFFAOYSA-N
MW194.61 g/mol
LogP0.72
Rot. Bonds4

About ethyl 2-acetyloxy-3-chloropropanoate

ethyl 2-acetyloxy-3-chloropropanoate (PubChem CID 86007669) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is ethyl 2-acetyloxy-3-chloropropanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-3-chloropropanoate
PubChem CID86007669
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Nameethyl 2-acetyloxy-3-chloropropanoate
SMILESCCOC(=O)C(CCl)OC(C)=O
InChIInChI=1S/C7H11ClO4/c1-3-11-7(10)6(4-8)12-5(2)9/h6H,3-4H2,1-2H3
InChIKeyIVHLGUGZRTYAOK-UHFFFAOYSA-N
XLogP0.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 50.72
H-Bond Donors ≤ 50
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 ethyl 2-acetyloxy-3-chloropropanoate?
The IUPAC name of ethyl 2-acetyloxy-3-chloropropanoate (CID 86007669) is ethyl 2-acetyloxy-3-chloropropanoate.
What is the SMILES notation for ethyl 2-acetyloxy-3-chloropropanoate?
The canonical SMILES for ethyl 2-acetyloxy-3-chloropropanoate is CCOC(=O)C(CCl)OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-3-chloropropanoate?
The InChIKey is IVHLGUGZRTYAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-3-11-7(10)6(4-8)12-5(2)9/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-acetyloxy-3-chloropropanoate?
ethyl 2-acetyloxy-3-chloropropanoate has a molecular weight of 194.61 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-3-chloropropanoate is sourced from PubChem (CID 86007669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).