1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C8H8O3 — CID 86143669

IUPAC1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)C2OC2(C)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-5(9)7-8(2,11-7)6(4)10/h3,7H,1-2H3
InChIKeyHIZCZNAIJXPXON-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.24
Rot. Bonds

About 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 86143669) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID86143669
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)C2OC2(C)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-5(9)7-8(2,11-7)6(4)10/h3,7H,1-2H3
InChIKeyHIZCZNAIJXPXON-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'}

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Related Compounds

Desoxyphyllostin
CID 90657428
Ethanone, 1-[3-methyl-3-(4-methyl-3-pentenyl)oxiranyl]-
CID 536459
7-Oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 3-methyl-
CID 99917
t-Butylquinone oxide
CID 24840751
(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one
CID 139265604
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
1-Methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 319922
1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
CID 639017
1,3,6-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 122384664
1,3,4-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130027624
1-(7-Oxabicyclo[4.1.0]hept-3-en-1-yl)propan-1-one
CID 21558866
1,3,4,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 58150492

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 86143669) is 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=CC(=O)C2OC2(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is HIZCZNAIJXPXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-3-5(9)7-8(2,11-7)6(4)10/h3,7H,1-2H3.
What are the key properties of 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
1,3-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 1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 86143669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).