2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid

C12H16O6 — CID 67545681

IUPAC2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)C1C=CC(OC(C)=O)C1
InChIInChI=1S/C12H16O6/c1-3-17-12(16)10(11(14)15)8-4-5-9(6-8)18-7(2)13/h4-5,8-10H,3,6H2,1-2H3,(H,14,15)
InChIKeyJUUHZFYPGCIOSR-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.76
Rot. Bonds5

About 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid

2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid (PubChem CID 67545681) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid
PubChem CID67545681
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)C1C=CC(OC(C)=O)C1
InChIInChI=1S/C12H16O6/c1-3-17-12(16)10(11(14)15)8-4-5-9(6-8)18-7(2)13/h4-5,8-10H,3,6H2,1-2H3,(H,14,15)
InChIKeyJUUHZFYPGCIOSR-UHFFFAOYSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid (CID 67545681) is 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)C1C=CC(OC(C)=O)C1.
What is the InChIKey of 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid?
The InChIKey is JUUHZFYPGCIOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-17-12(16)10(11(14)15)8-4-5-9(6-8)18-7(2)13/h4-5,8-10H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid?
2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid has a molecular weight of 256.25 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxycyclopent-2-en-1-yl)-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 67545681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).