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

C11H14O5 — CID 22982285

IUPAC3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1CC1(C)CCC(=O)O1
InChIInChI=1S/C11H14O5/c1-6-7(10(14)15-9(6)13)5-11(2)4-3-8(12)16-11/h6-7H,3-5H2,1-2H3
InChIKeySJVZFCNISZQYCL-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.81
Rot. Bonds2

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

3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione (PubChem CID 22982285) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione
PubChem CID22982285
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1CC1(C)CCC(=O)O1
InChIInChI=1S/C11H14O5/c1-6-7(10(14)15-9(6)13)5-11(2)4-3-8(12)16-11/h6-7H,3-5H2,1-2H3
InChIKeySJVZFCNISZQYCL-UHFFFAOYSA-N
XLogP0.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.81
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-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione (CID 22982285) is 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione is CC1C(=O)OC(=O)C1CC1(C)CCC(=O)O1.
What is the InChIKey of 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione?
The InChIKey is SJVZFCNISZQYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-7(10(14)15-9(6)13)5-11(2)4-3-8(12)16-11/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione?
3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione has a molecular weight of 226.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-5-oxooxolan-2-yl)methyl]oxolane-2,5-dione is sourced from PubChem (CID 22982285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).