7,7-dimethyl-1,3,5-trioxocane-2,4-dione

C7H10O5 — CID 88770359

IUPAC7,7-dimethyl-1,3,5-trioxocane-2,4-dione
SMILESCC1(C)COC(=O)OC(=O)OC1
InChIInChI=1S/C7H10O5/c1-7(2)3-10-5(8)12-6(9)11-4-7/h3-4H2,1-2H3
InChIKeyIKCPXYGXEUKGHB-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.32
Rot. Bonds

About 7,7-dimethyl-1,3,5-trioxocane-2,4-dione

7,7-dimethyl-1,3,5-trioxocane-2,4-dione (PubChem CID 88770359) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 7,7-dimethyl-1,3,5-trioxocane-2,4-dione.

Molecular Properties

Compound Name7,7-dimethyl-1,3,5-trioxocane-2,4-dione
PubChem CID88770359
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name7,7-dimethyl-1,3,5-trioxocane-2,4-dione
SMILESCC1(C)COC(=O)OC(=O)OC1
InChIInChI=1S/C7H10O5/c1-7(2)3-10-5(8)12-6(9)11-4-7/h3-4H2,1-2H3
InChIKeyIKCPXYGXEUKGHB-UHFFFAOYSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,3,5-trioxocane-2,4-dione?
The IUPAC name of 7,7-dimethyl-1,3,5-trioxocane-2,4-dione (CID 88770359) is 7,7-dimethyl-1,3,5-trioxocane-2,4-dione.
What is the SMILES notation for 7,7-dimethyl-1,3,5-trioxocane-2,4-dione?
The canonical SMILES for 7,7-dimethyl-1,3,5-trioxocane-2,4-dione is CC1(C)COC(=O)OC(=O)OC1.
What is the InChIKey of 7,7-dimethyl-1,3,5-trioxocane-2,4-dione?
The InChIKey is IKCPXYGXEUKGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-7(2)3-10-5(8)12-6(9)11-4-7/h3-4H2,1-2H3.
What are the key properties of 7,7-dimethyl-1,3,5-trioxocane-2,4-dione?
7,7-dimethyl-1,3,5-trioxocane-2,4-dione has a molecular weight of 174.15 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,3,5-trioxocane-2,4-dione is sourced from PubChem (CID 88770359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).