[4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate

C12H10O5 — CID 73096812

IUPAC[4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
SMILESCC(=O)OCC(C#CC1CO1)=C1C=CC(=O)O1
InChIInChI=1S/C12H10O5/c1-8(13)15-6-9(2-3-10-7-16-10)11-4-5-12(14)17-11/h4-5,10H,6-7H2,1H3
InChIKeyACUGOKQSBBMKIL-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.32
Rot. Bonds2

About [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate

[4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate (PubChem CID 73096812) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate.

Molecular Properties

Compound Name[4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
PubChem CID73096812
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name[4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
SMILESCC(=O)OCC(C#CC1CO1)=C1C=CC(=O)O1
InChIInChI=1S/C12H10O5/c1-8(13)15-6-9(2-3-10-7-16-10)11-4-5-12(14)17-11/h4-5,10H,6-7H2,1H3
InChIKeyACUGOKQSBBMKIL-UHFFFAOYSA-N
XLogP0.32
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The IUPAC name of [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate (CID 73096812) is [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate.
What is the SMILES notation for [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The canonical SMILES for [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate is CC(=O)OCC(C#CC1CO1)=C1C=CC(=O)O1.
What is the InChIKey of [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The InChIKey is ACUGOKQSBBMKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-8(13)15-6-9(2-3-10-7-16-10)11-4-5-12(14)17-11/h4-5,10H,6-7H2,1H3.
What are the key properties of [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
[4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate has a molecular weight of 234.21 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate is sourced from PubChem (CID 73096812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).