1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate

C11H14O5 — CID 122487297

IUPAC1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@@H]1CCCC1=O
InChIInChI=1S/C11H14O5/c1-15-10(13)5-6-11(14)16-7-8-3-2-4-9(8)12/h5-6,8H,2-4,7H2,1H3/b6-5+/t8-/m0/s1
InChIKeyPUFUPUNYTCAUJJ-GJIOHYHPSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds4

About 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate

1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate (PubChem CID 122487297) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate
PubChem CID122487297
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@@H]1CCCC1=O
InChIInChI=1S/C11H14O5/c1-15-10(13)5-6-11(14)16-7-8-3-2-4-9(8)12/h5-6,8H,2-4,7H2,1H3/b6-5+/t8-/m0/s1
InChIKeyPUFUPUNYTCAUJJ-GJIOHYHPSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate
CID 158467006
4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
CID 122487325
2-(2-methoxyethoxymethyl)cyclohexan-1-one
CID 141277549
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate
CID 71331186
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
ethane;2-(hydroxymethyl)cyclopentan-1-one
CID 144825908
1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate
CID 122482418
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
CID 129058726
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate
CID 10803582

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate (CID 122487297) is 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@@H]1CCCC1=O.
What is the InChIKey of 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate?
The InChIKey is PUFUPUNYTCAUJJ-GJIOHYHPSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-10(13)5-6-11(14)16-7-8-3-2-4-9(8)12/h5-6,8H,2-4,7H2,1H3/b6-5+/t8-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122487297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).