bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one

C22H20O2 — CID 67655707

IUPACbis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one
SMILESC1=Cc2ccccc21.C1=Cc2ccccc21.CC1=C(O)C(=O)CC1
InChIInChI=1S/2C8H6.C6H8O2/c2*1-2-4-8-6-5-7(8)3-1;1-4-2-3-5(7)6(4)8/h2*1-6H;8H,2-3H2,1H3
InChIKeyFIGSFVKTWROHPJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.52
Rot. Bonds

About bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one

bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one (PubChem CID 67655707) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Namebis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one
PubChem CID67655707
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Namebis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one
SMILESC1=Cc2ccccc21.C1=Cc2ccccc21.CC1=C(O)C(=O)CC1
InChIInChI=1S/2C8H6.C6H8O2/c2*1-2-4-8-6-5-7(8)3-1;1-4-2-3-5(7)6(4)8/h2*1-6H;8H,2-3H2,1H3
InChIKeyFIGSFVKTWROHPJ-UHFFFAOYSA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one (CID 67655707) is bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one is C1=Cc2ccccc21.C1=Cc2ccccc21.CC1=C(O)C(=O)CC1.
What is the InChIKey of bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one?
The InChIKey is FIGSFVKTWROHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6.C6H8O2/c2*1-2-4-8-6-5-7(8)3-1;1-4-2-3-5(7)6(4)8/h2*1-6H;8H,2-3H2,1H3.
What are the key properties of bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one?
bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one has a molecular weight of 316.40 g/mol, XLogP of 5.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 67655707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).