prop-2-ynyl 2-formyloxypropanoate

C7H8O4 — CID 54180109

IUPACprop-2-ynyl 2-formyloxypropanoate
SMILESC#CCOC(=O)C(C)OC=O
InChIInChI=1S/C7H8O4/c1-3-4-10-7(9)6(2)11-5-8/h1,5-6H,4H2,2H3
InChIKeyCZKYQZBWPRJQOW-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.28
Rot. Bonds4

About prop-2-ynyl 2-formyloxypropanoate

prop-2-ynyl 2-formyloxypropanoate (PubChem CID 54180109) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is prop-2-ynyl 2-formyloxypropanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-formyloxypropanoate
PubChem CID54180109
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Nameprop-2-ynyl 2-formyloxypropanoate
SMILESC#CCOC(=O)C(C)OC=O
InChIInChI=1S/C7H8O4/c1-3-4-10-7(9)6(2)11-5-8/h1,5-6H,4H2,2H3
InChIKeyCZKYQZBWPRJQOW-UHFFFAOYSA-N
XLogP-0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.28
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-formyloxypropanoate?
The IUPAC name of prop-2-ynyl 2-formyloxypropanoate (CID 54180109) is prop-2-ynyl 2-formyloxypropanoate.
What is the SMILES notation for prop-2-ynyl 2-formyloxypropanoate?
The canonical SMILES for prop-2-ynyl 2-formyloxypropanoate is C#CCOC(=O)C(C)OC=O.
What is the InChIKey of prop-2-ynyl 2-formyloxypropanoate?
The InChIKey is CZKYQZBWPRJQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-3-4-10-7(9)6(2)11-5-8/h1,5-6H,4H2,2H3.
What are the key properties of prop-2-ynyl 2-formyloxypropanoate?
prop-2-ynyl 2-formyloxypropanoate has a molecular weight of 156.14 g/mol, XLogP of -0.28, 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-formyloxypropanoate is sourced from PubChem (CID 54180109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).