[(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate

C12H10O5 — CID 101223151

IUPAC[(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
SMILESCC(=O)O/C(CC#CC1CO1)=C1\C=CC(=O)O1
InChIInChI=1S/C12H10O5/c1-8(13)16-10(4-2-3-9-7-15-9)11-5-6-12(14)17-11/h5-6,9H,4,7H2,1H3/b11-10+
InChIKeyBAFTXROKJOCBAE-ZHACJKMWSA-N
MW234.21 g/mol
LogP0.67
Rot. Bonds2

About [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate

[(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate (PubChem CID 101223151) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate.

Molecular Properties

Compound Name[(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
PubChem CID101223151
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name[(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
SMILESCC(=O)O/C(CC#CC1CO1)=C1\C=CC(=O)O1
InChIInChI=1S/C12H10O5/c1-8(13)16-10(4-2-3-9-7-15-9)11-5-6-12(14)17-11/h5-6,9H,4,7H2,1H3/b11-10+
InChIKeyBAFTXROKJOCBAE-ZHACJKMWSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The IUPAC name of [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate (CID 101223151) is [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate.
What is the SMILES notation for [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The canonical SMILES for [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate is CC(=O)O/C(CC#CC1CO1)=C1\C=CC(=O)O1.
What is the InChIKey of [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The InChIKey is BAFTXROKJOCBAE-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H10O5/c1-8(13)16-10(4-2-3-9-7-15-9)11-5-6-12(14)17-11/h5-6,9H,4,7H2,1H3/b11-10+.
What are the key properties of [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
[(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate has a molecular weight of 234.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate is sourced from PubChem (CID 101223151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).