3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione

C10H12O5 — CID 22982291

IUPAC3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione
SMILESCC1COC(=O)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C10H12O5/c1-4-3-14-9(12)6(4)7-5(2)8(11)15-10(7)13/h4-7H,3H2,1-2H3
InChIKeyXUQVIIURJMHOEV-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.13
Rot. Bonds1

About 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione

3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione (PubChem CID 22982291) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione
PubChem CID22982291
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione
SMILESCC1COC(=O)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C10H12O5/c1-4-3-14-9(12)6(4)7-5(2)8(11)15-10(7)13/h4-7H,3H2,1-2H3
InChIKeyXUQVIIURJMHOEV-UHFFFAOYSA-N
XLogP0.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.13
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 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione (CID 22982291) is 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione is CC1COC(=O)C1C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione?
The InChIKey is XUQVIIURJMHOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-3-14-9(12)6(4)7-5(2)8(11)15-10(7)13/h4-7H,3H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione?
3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione has a molecular weight of 212.20 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methyl-2-oxooxolan-3-yl)oxolane-2,5-dione is sourced from PubChem (CID 22982291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).