2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione

C9H12O3 — CID 45033462

IUPAC2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione
SMILESCC1CC(O)C2C(=O)C(=O)C2C1
InChIInChI=1S/C9H12O3/c1-4-2-5-7(6(10)3-4)9(12)8(5)11/h4-7,10H,2-3H2,1H3
InChIKeyMDEPHMYJEZAAPG-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.16
Rot. Bonds

About 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione

2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione (PubChem CID 45033462) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione.

Molecular Properties

Compound Name2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione
PubChem CID45033462
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione
SMILESCC1CC(O)C2C(=O)C(=O)C2C1
InChIInChI=1S/C9H12O3/c1-4-2-5-7(6(10)3-4)9(12)8(5)11/h4-7,10H,2-3H2,1H3
InChIKeyMDEPHMYJEZAAPG-UHFFFAOYSA-N
XLogP0.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione?
The IUPAC name of 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione (CID 45033462) is 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione.
What is the SMILES notation for 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione?
The canonical SMILES for 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione is CC1CC(O)C2C(=O)C(=O)C2C1.
What is the InChIKey of 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione?
The InChIKey is MDEPHMYJEZAAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-2-5-7(6(10)3-4)9(12)8(5)11/h4-7,10H,2-3H2,1H3.
What are the key properties of 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione?
2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione has a molecular weight of 168.19 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione is sourced from PubChem (CID 45033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).