prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate

C9H8O5 — CID 122643653

IUPACprop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1C=C
InChIInChI=1S/C9H8O5/c1-3-5-12-8(10)7-6(4-2)13-9(11)14-7/h1,4,6-7H,2,5H2
InChIKeyUOOAACBFDNCJHP-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.25
Rot. Bonds3

About prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate

prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 122643653) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID122643653
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Nameprop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1C=C
InChIInChI=1S/C9H8O5/c1-3-5-12-8(10)7-6(4-2)13-9(11)14-7/h1,4,6-7H,2,5H2
InChIKeyUOOAACBFDNCJHP-UHFFFAOYSA-N
XLogP0.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate (CID 122643653) is prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate is C#CCOC(=O)C1OC(=O)OC1C=C.
What is the InChIKey of prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is UOOAACBFDNCJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-3-5-12-8(10)7-6(4-2)13-9(11)14-7/h1,4,6-7H,2,5H2.
What are the key properties of prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate?
prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 196.16 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 122643653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).