1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone

C12H18O2 — CID 13227637

IUPAC1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone
SMILESCC(=O)C12CCC(C(C)=O)(CC1)CC2
InChIInChI=1S/C12H18O2/c1-9(13)11-3-6-12(7-4-11,8-5-11)10(2)14/h3-8H2,1-2H3
InChIKeyQWGWYJCQTJJEHN-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.51
Rot. Bonds2

About 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone

1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone (PubChem CID 13227637) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone
PubChem CID13227637
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone
SMILESCC(=O)C12CCC(C(C)=O)(CC1)CC2
InChIInChI=1S/C12H18O2/c1-9(13)11-3-6-12(7-4-11,8-5-11)10(2)14/h3-8H2,1-2H3
InChIKeyQWGWYJCQTJJEHN-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone?
The IUPAC name of 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone (CID 13227637) is 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone?
The canonical SMILES for 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone is CC(=O)C12CCC(C(C)=O)(CC1)CC2.
What is the InChIKey of 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone?
The InChIKey is QWGWYJCQTJJEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)11-3-6-12(7-4-11,8-5-11)10(2)14/h3-8H2,1-2H3.
What are the key properties of 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone?
1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone is sourced from PubChem (CID 13227637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).