(3-oxo-1-bicyclo[2.2.2]octanyl) acetate

C10H14O3 — CID 538044

IUPAC(3-oxo-1-bicyclo[2.2.2]octanyl) acetate
SMILESCC(=O)OC12CCC(CC1)C(=O)C2
InChIInChI=1S/C10H14O3/c1-7(11)13-10-4-2-8(3-5-10)9(12)6-10/h8H,2-6H2,1H3
InChIKeyGPCXFUHTUDFGKX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds1

About (3-oxo-1-bicyclo[2.2.2]octanyl) acetate

(3-oxo-1-bicyclo[2.2.2]octanyl) acetate (PubChem CID 538044) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3-oxo-1-bicyclo[2.2.2]octanyl) acetate.

Molecular Properties

Compound Name(3-oxo-1-bicyclo[2.2.2]octanyl) acetate
PubChem CID538044
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3-oxo-1-bicyclo[2.2.2]octanyl) acetate
SMILESCC(=O)OC12CCC(CC1)C(=O)C2
InChIInChI=1S/C10H14O3/c1-7(11)13-10-4-2-8(3-5-10)9(12)6-10/h8H,2-6H2,1H3
InChIKeyGPCXFUHTUDFGKX-UHFFFAOYSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1-bicyclo[2.2.2]octanyl) acetate?
The IUPAC name of (3-oxo-1-bicyclo[2.2.2]octanyl) acetate (CID 538044) is (3-oxo-1-bicyclo[2.2.2]octanyl) acetate.
What is the SMILES notation for (3-oxo-1-bicyclo[2.2.2]octanyl) acetate?
The canonical SMILES for (3-oxo-1-bicyclo[2.2.2]octanyl) acetate is CC(=O)OC12CCC(CC1)C(=O)C2.
What is the InChIKey of (3-oxo-1-bicyclo[2.2.2]octanyl) acetate?
The InChIKey is GPCXFUHTUDFGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)13-10-4-2-8(3-5-10)9(12)6-10/h8H,2-6H2,1H3.
What are the key properties of (3-oxo-1-bicyclo[2.2.2]octanyl) acetate?
(3-oxo-1-bicyclo[2.2.2]octanyl) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1-bicyclo[2.2.2]octanyl) acetate is sourced from PubChem (CID 538044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).