bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate

C11H8O7 — CID 122636053

IUPACbis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1C(=O)OCC#C
InChIInChI=1S/C11H8O7/c1-3-5-15-9(12)7-8(18-11(14)17-7)10(13)16-6-4-2/h1-2,7-8H,5-6H2
InChIKeyAXHDGCCPXNNQED-UHFFFAOYSA-N
MW252.18 g/mol
LogP-0.76
Rot. Bonds4

About bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate

bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 122636053) has the molecular formula C11H8O7 and a molecular weight of 252.18 g/mol. Its IUPAC name is bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
PubChem CID122636053
Molecular FormulaC11H8O7
Molecular Weight252.18 g/mol
Exact Mass252.03
IUPAC Namebis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1C(=O)OCC#C
InChIInChI=1S/C11H8O7/c1-3-5-15-9(12)7-8(18-11(14)17-7)10(13)16-6-4-2/h1-2,7-8H,5-6H2
InChIKeyAXHDGCCPXNNQED-UHFFFAOYSA-N
XLogP-0.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate (CID 122636053) is bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate is C#CCOC(=O)C1OC(=O)OC1C(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is AXHDGCCPXNNQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O7/c1-3-5-15-9(12)7-8(18-11(14)17-7)10(13)16-6-4-2/h1-2,7-8H,5-6H2.
What are the key properties of bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate?
bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 252.18 g/mol, XLogP of -0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 122636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).