prop-2-ynyl 2-carbonochloridoyloxyacetate

C6H5ClO4 — CID 54296871

IUPACprop-2-ynyl 2-carbonochloridoyloxyacetate
SMILESC#CCOC(=O)COC(=O)Cl
InChIInChI=1S/C6H5ClO4/c1-2-3-10-5(8)4-11-6(7)9/h1H,3-4H2
InChIKeySBJSIXCKCSZPTB-UHFFFAOYSA-N
MW176.55 g/mol
LogP0.54
Rot. Bonds3

About prop-2-ynyl 2-carbonochloridoyloxyacetate

prop-2-ynyl 2-carbonochloridoyloxyacetate (PubChem CID 54296871) has the molecular formula C6H5ClO4 and a molecular weight of 176.55 g/mol. Its IUPAC name is prop-2-ynyl 2-carbonochloridoyloxyacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-carbonochloridoyloxyacetate
PubChem CID54296871
Molecular FormulaC6H5ClO4
Molecular Weight176.55 g/mol
Exact Mass175.99
IUPAC Nameprop-2-ynyl 2-carbonochloridoyloxyacetate
SMILESC#CCOC(=O)COC(=O)Cl
InChIInChI=1S/C6H5ClO4/c1-2-3-10-5(8)4-11-6(7)9/h1H,3-4H2
InChIKeySBJSIXCKCSZPTB-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.55
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-carbonochloridoyloxyacetate?
The IUPAC name of prop-2-ynyl 2-carbonochloridoyloxyacetate (CID 54296871) is prop-2-ynyl 2-carbonochloridoyloxyacetate.
What is the SMILES notation for prop-2-ynyl 2-carbonochloridoyloxyacetate?
The canonical SMILES for prop-2-ynyl 2-carbonochloridoyloxyacetate is C#CCOC(=O)COC(=O)Cl.
What is the InChIKey of prop-2-ynyl 2-carbonochloridoyloxyacetate?
The InChIKey is SBJSIXCKCSZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4/c1-2-3-10-5(8)4-11-6(7)9/h1H,3-4H2.
What are the key properties of prop-2-ynyl 2-carbonochloridoyloxyacetate?
prop-2-ynyl 2-carbonochloridoyloxyacetate has a molecular weight of 176.55 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-carbonochloridoyloxyacetate is sourced from PubChem (CID 54296871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).