1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione

C8H8O5 — CID 88785660

IUPAC1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione
SMILESCC12C=CC1(C)OC(=O)OC(=O)O2
InChIInChI=1S/C8H8O5/c1-7-3-4-8(7,2)13-6(10)11-5(9)12-7/h3-4H,1-2H3
InChIKeyPEXWZHICNRKKJP-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.38
Rot. Bonds

About 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione

1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione (PubChem CID 88785660) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione
PubChem CID88785660
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione
SMILESCC12C=CC1(C)OC(=O)OC(=O)O2
InChIInChI=1S/C8H8O5/c1-7-3-4-8(7,2)13-6(10)11-5(9)12-7/h3-4H,1-2H3
InChIKeyPEXWZHICNRKKJP-UHFFFAOYSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione?
The IUPAC name of 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione (CID 88785660) is 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione.
What is the SMILES notation for 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione?
The canonical SMILES for 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione is CC12C=CC1(C)OC(=O)OC(=O)O2.
What is the InChIKey of 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione?
The InChIKey is PEXWZHICNRKKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-7-3-4-8(7,2)13-6(10)11-5(9)12-7/h3-4H,1-2H3.
What are the key properties of 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione?
1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione has a molecular weight of 184.15 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-2,4,6-trioxabicyclo[5.2.0]non-8-ene-3,5-dione is sourced from PubChem (CID 88785660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).