diethynyl 2-(2-oxopropyl)propanedioate

C10H8O5 — CID 130210063

IUPACdiethynyl 2-(2-oxopropyl)propanedioate
SMILESC#COC(=O)C(CC(C)=O)C(=O)OC#C
InChIInChI=1S/C10H8O5/c1-4-14-9(12)8(6-7(3)11)10(13)15-5-2/h1-2,8H,6H2,3H3
InChIKeyWTYCIQXDALFEQZ-UHFFFAOYSA-N
MW208.17 g/mol
LogP-0.15
Rot. Bonds4

About diethynyl 2-(2-oxopropyl)propanedioate

diethynyl 2-(2-oxopropyl)propanedioate (PubChem CID 130210063) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is diethynyl 2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namediethynyl 2-(2-oxopropyl)propanedioate
PubChem CID130210063
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Namediethynyl 2-(2-oxopropyl)propanedioate
SMILESC#COC(=O)C(CC(C)=O)C(=O)OC#C
InChIInChI=1S/C10H8O5/c1-4-14-9(12)8(6-7(3)11)10(13)15-5-2/h1-2,8H,6H2,3H3
InChIKeyWTYCIQXDALFEQZ-UHFFFAOYSA-N
XLogP-0.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethynyl 2-(2-oxopropyl)propanedioate?
The IUPAC name of diethynyl 2-(2-oxopropyl)propanedioate (CID 130210063) is diethynyl 2-(2-oxopropyl)propanedioate.
What is the SMILES notation for diethynyl 2-(2-oxopropyl)propanedioate?
The canonical SMILES for diethynyl 2-(2-oxopropyl)propanedioate is C#COC(=O)C(CC(C)=O)C(=O)OC#C.
What is the InChIKey of diethynyl 2-(2-oxopropyl)propanedioate?
The InChIKey is WTYCIQXDALFEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c1-4-14-9(12)8(6-7(3)11)10(13)15-5-2/h1-2,8H,6H2,3H3.
What are the key properties of diethynyl 2-(2-oxopropyl)propanedioate?
diethynyl 2-(2-oxopropyl)propanedioate has a molecular weight of 208.17 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethynyl 2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 130210063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).