prop-2-ynyl 2-formyloxyacetate

C6H6O4 — CID 54221202

IUPACprop-2-ynyl 2-formyloxyacetate
SMILESC#CCOC(=O)COC=O
InChIInChI=1S/C6H6O4/c1-2-3-10-6(8)4-9-5-7/h1,5H,3-4H2
InChIKeyZMWBDYHYCHHBHP-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.66
Rot. Bonds4

About prop-2-ynyl 2-formyloxyacetate

prop-2-ynyl 2-formyloxyacetate (PubChem CID 54221202) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is prop-2-ynyl 2-formyloxyacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-formyloxyacetate
PubChem CID54221202
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Nameprop-2-ynyl 2-formyloxyacetate
SMILESC#CCOC(=O)COC=O
InChIInChI=1S/C6H6O4/c1-2-3-10-6(8)4-9-5-7/h1,5H,3-4H2
InChIKeyZMWBDYHYCHHBHP-UHFFFAOYSA-N
XLogP-0.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-formyloxyacetate?
The IUPAC name of prop-2-ynyl 2-formyloxyacetate (CID 54221202) is prop-2-ynyl 2-formyloxyacetate.
What is the SMILES notation for prop-2-ynyl 2-formyloxyacetate?
The canonical SMILES for prop-2-ynyl 2-formyloxyacetate is C#CCOC(=O)COC=O.
What is the InChIKey of prop-2-ynyl 2-formyloxyacetate?
The InChIKey is ZMWBDYHYCHHBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-2-3-10-6(8)4-9-5-7/h1,5H,3-4H2.
What are the key properties of prop-2-ynyl 2-formyloxyacetate?
prop-2-ynyl 2-formyloxyacetate has a molecular weight of 142.11 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-formyloxyacetate is sourced from PubChem (CID 54221202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).