diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate

C20H22O5 — CID 102275271

IUPACdiethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C/c1ccccc1C=O
InChIInChI=1S/C20H22O5/c1-4-24-18(22)20(19(23)25-5-2)11-14(3)17(12-20)10-15-8-6-7-9-16(15)13-21/h6-10,13H,3-5,11-12H2,1-2H3/b17-10-
InChIKeyMLSVEMFROKNQFN-YVLHZVERSA-N
MW342.39 g/mol
LogP3.35
Rot. Bonds6

About diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 102275271) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID102275271
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namediethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C/c1ccccc1C=O
InChIInChI=1S/C20H22O5/c1-4-24-18(22)20(19(23)25-5-2)11-14(3)17(12-20)10-15-8-6-7-9-16(15)13-21/h6-10,13H,3-5,11-12H2,1-2H3/b17-10-
InChIKeyMLSVEMFROKNQFN-YVLHZVERSA-N
XLogP3.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 102275271) is diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C/c1ccccc1C=O.
What is the InChIKey of diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is MLSVEMFROKNQFN-YVLHZVERSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-24-18(22)20(19(23)25-5-2)11-14(3)17(12-20)10-15-8-6-7-9-16(15)13-21/h6-10,13H,3-5,11-12H2,1-2H3/b17-10-.
What are the key properties of diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102275271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).