1-O-methyl 2-O-prop-2-ynyl oxalate

C6H6O4 — CID 23117650

IUPAC1-O-methyl 2-O-prop-2-ynyl oxalate
SMILESC#CCOC(=O)C(=O)OC
InChIInChI=1S/C6H6O4/c1-3-4-10-6(8)5(7)9-2/h1H,4H2,2H3
InChIKeyQALJIKBGJLLGAT-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.66
Rot. Bonds1

About 1-O-methyl 2-O-prop-2-ynyl oxalate

1-O-methyl 2-O-prop-2-ynyl oxalate (PubChem CID 23117650) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 1-O-methyl 2-O-prop-2-ynyl oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-prop-2-ynyl oxalate
PubChem CID23117650
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name1-O-methyl 2-O-prop-2-ynyl oxalate
SMILESC#CCOC(=O)C(=O)OC
InChIInChI=1S/C6H6O4/c1-3-4-10-6(8)5(7)9-2/h1H,4H2,2H3
InChIKeyQALJIKBGJLLGAT-UHFFFAOYSA-N
XLogP-0.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-prop-2-ynyl oxalate?
The IUPAC name of 1-O-methyl 2-O-prop-2-ynyl oxalate (CID 23117650) is 1-O-methyl 2-O-prop-2-ynyl oxalate.
What is the SMILES notation for 1-O-methyl 2-O-prop-2-ynyl oxalate?
The canonical SMILES for 1-O-methyl 2-O-prop-2-ynyl oxalate is C#CCOC(=O)C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-prop-2-ynyl oxalate?
The InChIKey is QALJIKBGJLLGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-3-4-10-6(8)5(7)9-2/h1H,4H2,2H3.
What are the key properties of 1-O-methyl 2-O-prop-2-ynyl oxalate?
1-O-methyl 2-O-prop-2-ynyl oxalate has a molecular weight of 142.11 g/mol, XLogP of -0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-prop-2-ynyl oxalate is sourced from PubChem (CID 23117650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).