6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

C8H10O4 — CID 70065325

IUPAC6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC1(C(=O)O)C2OCC(=O)C21
InChIInChI=1S/C8H10O4/c1-2-8(7(10)11)5-4(9)3-12-6(5)8/h5-6H,2-3H2,1H3,(H,10,11)
InChIKeyCYIIABBMMKTQPB-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.07
Rot. Bonds2

About 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 70065325) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID70065325
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC1(C(=O)O)C2OCC(=O)C21
InChIInChI=1S/C8H10O4/c1-2-8(7(10)11)5-4(9)3-12-6(5)8/h5-6H,2-3H2,1H3,(H,10,11)
InChIKeyCYIIABBMMKTQPB-UHFFFAOYSA-N
XLogP0.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid (CID 70065325) is 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid is CCC1(C(=O)O)C2OCC(=O)C21.
What is the InChIKey of 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is CYIIABBMMKTQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-8(7(10)11)5-4(9)3-12-6(5)8/h5-6H,2-3H2,1H3,(H,10,11).
What are the key properties of 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 70065325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).