2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate

C8H10O4 — CID 172730173

IUPAC2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC1C=CC1
InChIInChI=1S/C8H10O4/c1-2-11-7(9)8(10)12-6-4-3-5-6/h3-4,6H,2,5H2,1H3
InChIKeyHRMUOTWCJXPTLF-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds2

About 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate

2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate (PubChem CID 172730173) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate
PubChem CID172730173
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC1C=CC1
InChIInChI=1S/C8H10O4/c1-2-11-7(9)8(10)12-6-4-3-5-6/h3-4,6H,2,5H2,1H3
InChIKeyHRMUOTWCJXPTLF-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 159370772
CID 159370772
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
CID 126530948
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate
CID 11788493
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
diethyl oxalate;ethyl acetate
CID 160900883
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 59519786
ethyl 2-cyclopent-2-en-1-yloxyacetate
CID 142141236

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate?
The IUPAC name of 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate (CID 172730173) is 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate?
The canonical SMILES for 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate is CCOC(=O)C(=O)OC1C=CC1.
What is the InChIKey of 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate?
The InChIKey is HRMUOTWCJXPTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-11-7(9)8(10)12-6-4-3-5-6/h3-4,6H,2,5H2,1H3.
What are the key properties of 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate?
2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate is sourced from PubChem (CID 172730173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).