1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C11H16O3 — CID 67718408

IUPAC1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC1CC2C(C(=O)O)C2(CC)C1=O
InChIInChI=1S/C11H16O3/c1-3-6-5-7-8(10(13)14)11(7,4-2)9(6)12/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyOJHXWPGANRJVBX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds3

About 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 67718408) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID67718408
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC1CC2C(C(=O)O)C2(CC)C1=O
InChIInChI=1S/C11H16O3/c1-3-6-5-7-8(10(13)14)11(7,4-2)9(6)12/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyOJHXWPGANRJVBX-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 67718408) is 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is CCC1CC2C(C(=O)O)C2(CC)C1=O.
What is the InChIKey of 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is OJHXWPGANRJVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-6-5-7-8(10(13)14)11(7,4-2)9(6)12/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 67718408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).