ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate

C11H16O3 — CID 14770207

IUPACethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate
SMILESCCOC(=O)CC12CC1CCCC2=O
InChIInChI=1S/C11H16O3/c1-2-14-10(13)7-11-6-8(11)4-3-5-9(11)12/h8H,2-7H2,1H3
InChIKeyCONROKZEFXQQKS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds3

About ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate

ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate (PubChem CID 14770207) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate
PubChem CID14770207
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate
SMILESCCOC(=O)CC12CC1CCCC2=O
InChIInChI=1S/C11H16O3/c1-2-14-10(13)7-11-6-8(11)4-3-5-9(11)12/h8H,2-7H2,1H3
InChIKeyCONROKZEFXQQKS-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate?
The IUPAC name of ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate (CID 14770207) is ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate.
What is the SMILES notation for ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate?
The canonical SMILES for ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate is CCOC(=O)CC12CC1CCCC2=O.
What is the InChIKey of ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate?
The InChIKey is CONROKZEFXQQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-10(13)7-11-6-8(11)4-3-5-9(11)12/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate?
ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-1-bicyclo[4.1.0]heptanyl)acetate is sourced from PubChem (CID 14770207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).