ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate

C11H18O3 — CID 22965802

IUPACethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate
SMILESCCOC(=O)CC1CC2CCC(C1)O2
InChIInChI=1S/C11H18O3/c1-2-13-11(12)7-8-5-9-3-4-10(6-8)14-9/h8-10H,2-7H2,1H3
InChIKeyMWSIVCFLVBNAQW-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate

ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate (PubChem CID 22965802) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate
PubChem CID22965802
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate
SMILESCCOC(=O)CC1CC2CCC(C1)O2
InChIInChI=1S/C11H18O3/c1-2-13-11(12)7-8-5-9-3-4-10(6-8)14-9/h8-10H,2-7H2,1H3
InChIKeyMWSIVCFLVBNAQW-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
The IUPAC name of ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate (CID 22965802) is ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
The canonical SMILES for ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate is CCOC(=O)CC1CC2CCC(C1)O2.
What is the InChIKey of ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
The InChIKey is MWSIVCFLVBNAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-13-11(12)7-8-5-9-3-4-10(6-8)14-9/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate?
ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate is sourced from PubChem (CID 22965802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).