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

C8H8O3 — CID 130028048

IUPAC3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2OC2C1=O
InChIInChI=1S/C8H8O3/c1-3-4(2)6(10)8-7(11-8)5(3)9/h7-8H,1-2H3
InChIKeyXZIUCJFYZXRYNN-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.24
Rot. Bonds

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

3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 130028048) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID130028048
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2OC2C1=O
InChIInChI=1S/C8H8O3/c1-3-4(2)6(10)8-7(11-8)5(3)9/h7-8H,1-2H3
InChIKeyXZIUCJFYZXRYNN-UHFFFAOYSA-N
XLogP0.24
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione with MolForge

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Related Compounds

Desoxyphyllostin
CID 90657428
7-Oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 3-methyl-
CID 99917
2,6-Dimethyl-2,3-epoxy-p-benzoquinone
CID 86143669
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
1,3,4-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130027624
3-Methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione
CID 57294318
1,3,4,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 58150492
Ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 143772016
3-Methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 177745697
1,4-Dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130028019
(1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130835372

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 130028048) is 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(C)C(=O)C2OC2C1=O.
What is the InChIKey of 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is XZIUCJFYZXRYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-3-4(2)6(10)8-7(11-8)5(3)9/h7-8H,1-2H3.
What are the key properties of 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 152.15 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 130028048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).