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

C8H10O4 — CID 21474828

IUPAC1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12OCC(=O)C1C2C(=O)O
InChIInChI=1S/C8H10O4/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h5-6H,2-3H2,1H3,(H,10,11)
InChIKeyDHFDHMDVICEBNW-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.07
Rot. Bonds2

About 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 21474828) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID21474828
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12OCC(=O)C1C2C(=O)O
InChIInChI=1S/C8H10O4/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h5-6H,2-3H2,1H3,(H,10,11)
InChIKeyDHFDHMDVICEBNW-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 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid (CID 21474828) is 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid is CCC12OCC(=O)C1C2C(=O)O.
What is the InChIKey of 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is DHFDHMDVICEBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h5-6H,2-3H2,1H3,(H,10,11).
What are the key properties of 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
1-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 1-ethyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 21474828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).