ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C8H10O4 — CID 10678726

IUPACethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1COC2=O
InChIInChI=1S/C8H10O4/c1-2-11-6(9)8-3-5(8)4-12-7(8)10/h5H,2-4H2,1H3
InChIKeyFZNZMKYHAARKOO-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.11
Rot. Bonds2

About ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 10678726) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID10678726
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1COC2=O
InChIInChI=1S/C8H10O4/c1-2-11-6(9)8-3-5(8)4-12-7(8)10/h5H,2-4H2,1H3
InChIKeyFZNZMKYHAARKOO-UHFFFAOYSA-N
XLogP0.11
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 ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 10678726) is ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12CC1COC2=O.
What is the InChIKey of ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is FZNZMKYHAARKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-11-6(9)8-3-5(8)4-12-7(8)10/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 10678726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).