(3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one

C10H12O4 — CID 122534249

IUPAC(3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one
SMILESCC1C/C(=C2/CC(=O)OC2C)C(=O)O1
InChIInChI=1S/C10H12O4/c1-5-3-8(10(12)13-5)7-4-9(11)14-6(7)2/h5-6H,3-4H2,1-2H3/b8-7+
InChIKeyVUMXONXQCZCJEJ-BQYQJAHWSA-N
MW196.20 g/mol
LogP0.95
Rot. Bonds

About (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one

(3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one (PubChem CID 122534249) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one
PubChem CID122534249
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one
SMILESCC1C/C(=C2/CC(=O)OC2C)C(=O)O1
InChIInChI=1S/C10H12O4/c1-5-3-8(10(12)13-5)7-4-9(11)14-6(7)2/h5-6H,3-4H2,1-2H3/b8-7+
InChIKeyVUMXONXQCZCJEJ-BQYQJAHWSA-N
XLogP0.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one?
The IUPAC name of (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one (CID 122534249) is (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one.
What is the SMILES notation for (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one?
The canonical SMILES for (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one is CC1C/C(=C2/CC(=O)OC2C)C(=O)O1.
What is the InChIKey of (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one?
The InChIKey is VUMXONXQCZCJEJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-3-8(10(12)13-5)7-4-9(11)14-6(7)2/h5-6H,3-4H2,1-2H3/b8-7+.
What are the key properties of (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one?
(3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one has a molecular weight of 196.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-(2-methyl-5-oxooxolan-3-ylidene)oxolan-2-one is sourced from PubChem (CID 122534249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).