3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C7H6O4 — CID 4561942

IUPAC3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(O)C(=O)C2OC2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3
InChIKeyATFNSNUJZOYXFC-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.26
Rot. Bonds

About 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 4561942) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID4561942
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(O)C(=O)C2OC2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3
InChIKeyATFNSNUJZOYXFC-UHFFFAOYSA-N
XLogP-0.26
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 4561942) is 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(O)C(=O)C2OC2C1=O.
What is the InChIKey of 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is ATFNSNUJZOYXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3.
What are the key properties of 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 154.12 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 4561942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).