3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione

C11H12O6 — CID 20645176

IUPAC3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
SMILESCC1(CC2(C)CC(=O)OC2=O)CC(=O)OC1=O
InChIInChI=1S/C11H12O6/c1-10(3-6(12)16-8(10)14)5-11(2)4-7(13)17-9(11)15/h3-5H2,1-2H3
InChIKeyOMYCGKXSHIUJPH-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.34
Rot. Bonds2

About 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione

3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione (PubChem CID 20645176) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
PubChem CID20645176
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
SMILESCC1(CC2(C)CC(=O)OC2=O)CC(=O)OC1=O
InChIInChI=1S/C11H12O6/c1-10(3-6(12)16-8(10)14)5-11(2)4-7(13)17-9(11)15/h3-5H2,1-2H3
InChIKeyOMYCGKXSHIUJPH-UHFFFAOYSA-N
XLogP0.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
The IUPAC name of 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione (CID 20645176) is 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
The canonical SMILES for 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione is CC1(CC2(C)CC(=O)OC2=O)CC(=O)OC1=O.
What is the InChIKey of 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
The InChIKey is OMYCGKXSHIUJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-10(3-6(12)16-8(10)14)5-11(2)4-7(13)17-9(11)15/h3-5H2,1-2H3.
What are the key properties of 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione has a molecular weight of 240.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione is sourced from PubChem (CID 20645176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).