(3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione

C9H10O4 — CID 3037497

IUPAC(3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione
SMILESC[C@H]1OC(=O)/C(=C2\CCCO2)C1=O
InChIInChI=1S/C9H10O4/c1-5-8(10)7(9(11)13-5)6-3-2-4-12-6/h5H,2-4H2,1H3/b7-6+/t5-/m1/s1
InChIKeyMHSVJXJTONHWLL-VEDIPHOLSA-N
MW182.17 g/mol
LogP0.57
Rot. Bonds

About (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione

(3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione (PubChem CID 3037497) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione.

Molecular Properties

Compound Name(3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione
PubChem CID3037497
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione
SMILESC[C@H]1OC(=O)/C(=C2\CCCO2)C1=O
InChIInChI=1S/C9H10O4/c1-5-8(10)7(9(11)13-5)6-3-2-4-12-6/h5H,2-4H2,1H3/b7-6+/t5-/m1/s1
InChIKeyMHSVJXJTONHWLL-VEDIPHOLSA-N
XLogP0.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione 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,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione?
The IUPAC name of (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione (CID 3037497) is (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione.
What is the SMILES notation for (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione?
The canonical SMILES for (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione is C[C@H]1OC(=O)/C(=C2\CCCO2)C1=O.
What is the InChIKey of (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione?
The InChIKey is MHSVJXJTONHWLL-VEDIPHOLSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-8(10)7(9(11)13-5)6-3-2-4-12-6/h5H,2-4H2,1H3/b7-6+/t5-/m1/s1.
What are the key properties of (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione?
(3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione has a molecular weight of 182.17 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione is sourced from PubChem (CID 3037497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).