bicyclo[2.2.2]octa-1(7),5-dien-2-one

C8H8O — CID 54113597

IUPACbicyclo[2.2.2]octa-1(7),5-dien-2-one
SMILESO=C1CC2C=CC1=CC2
InChIInChI=1S/C8H8O/c9-8-5-6-1-3-7(8)4-2-6/h1,3-4,6H,2,5H2
InChIKeyNIUBUZVEHLTBHK-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.46
Rot. Bonds

About bicyclo[2.2.2]octa-1(7),5-dien-2-one

bicyclo[2.2.2]octa-1(7),5-dien-2-one (PubChem CID 54113597) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is bicyclo[2.2.2]octa-1(7),5-dien-2-one.

Molecular Properties

Compound Namebicyclo[2.2.2]octa-1(7),5-dien-2-one
PubChem CID54113597
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Namebicyclo[2.2.2]octa-1(7),5-dien-2-one
SMILESO=C1CC2C=CC1=CC2
InChIInChI=1S/C8H8O/c9-8-5-6-1-3-7(8)4-2-6/h1,3-4,6H,2,5H2
InChIKeyNIUBUZVEHLTBHK-UHFFFAOYSA-N
XLogP1.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octa-1(7),5-dien-2-one?
The IUPAC name of bicyclo[2.2.2]octa-1(7),5-dien-2-one (CID 54113597) is bicyclo[2.2.2]octa-1(7),5-dien-2-one.
What is the SMILES notation for bicyclo[2.2.2]octa-1(7),5-dien-2-one?
The canonical SMILES for bicyclo[2.2.2]octa-1(7),5-dien-2-one is O=C1CC2C=CC1=CC2.
What is the InChIKey of bicyclo[2.2.2]octa-1(7),5-dien-2-one?
The InChIKey is NIUBUZVEHLTBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c9-8-5-6-1-3-7(8)4-2-6/h1,3-4,6H,2,5H2.
What are the key properties of bicyclo[2.2.2]octa-1(7),5-dien-2-one?
bicyclo[2.2.2]octa-1(7),5-dien-2-one has a molecular weight of 120.15 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octa-1(7),5-dien-2-one is sourced from PubChem (CID 54113597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).