diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate

C20H24O5 — CID 177457802

IUPACdiethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\c1ccccc1OC
InChIInChI=1S/C20H24O5/c1-5-24-18(21)20(19(22)25-6-2)12-14(3)16(13-20)11-15-9-7-8-10-17(15)23-4/h7-11H,3,5-6,12-13H2,1-2,4H3/b16-11+
InChIKeySKVYRBVOQFUDPZ-LFIBNONCSA-N
MW344.41 g/mol
LogP3.54
Rot. Bonds6

About diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 177457802) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID177457802
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namediethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\c1ccccc1OC
InChIInChI=1S/C20H24O5/c1-5-24-18(21)20(19(22)25-6-2)12-14(3)16(13-20)11-15-9-7-8-10-17(15)23-4/h7-11H,3,5-6,12-13H2,1-2,4H3/b16-11+
InChIKeySKVYRBVOQFUDPZ-LFIBNONCSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.54
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 diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 177457802) is diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\c1ccccc1OC.
What is the InChIKey of diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is SKVYRBVOQFUDPZ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-24-18(21)20(19(22)25-6-2)12-14(3)16(13-20)11-15-9-7-8-10-17(15)23-4/h7-11H,3,5-6,12-13H2,1-2,4H3/b16-11+.
What are the key properties of diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177457802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).