1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate

C8H8O5 — CID 166696398

IUPAC1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate
SMILESCOC(=O)C(=O)OC1=CC(=O)CC1
InChIInChI=1S/C8H8O5/c1-12-7(10)8(11)13-6-3-2-5(9)4-6/h4H,2-3H2,1H3
InChIKeyHWYFLUGCOBGJRN-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.05
Rot. Bonds1

About 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate

1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate (PubChem CID 166696398) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate
PubChem CID166696398
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate
SMILESCOC(=O)C(=O)OC1=CC(=O)CC1
InChIInChI=1S/C8H8O5/c1-12-7(10)8(11)13-6-3-2-5(9)4-6/h4H,2-3H2,1H3
InChIKeyHWYFLUGCOBGJRN-UHFFFAOYSA-N
XLogP-0.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate (CID 166696398) is 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate is COC(=O)C(=O)OC1=CC(=O)CC1.
What is the InChIKey of 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate?
The InChIKey is HWYFLUGCOBGJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-12-7(10)8(11)13-6-3-2-5(9)4-6/h4H,2-3H2,1H3.
What are the key properties of 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate?
1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate has a molecular weight of 184.15 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(3-oxocyclopenten-1-yl) oxalate is sourced from PubChem (CID 166696398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).