diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate

C21H26O4 — CID 15833847

IUPACdiethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)C(C)/C1=C\c1ccccc1
InChIInChI=1S/C21H26O4/c1-5-17-14-21(19(22)24-6-2,20(23)25-7-3)15(4)18(17)13-16-11-9-8-10-12-16/h5,8-13,15,17H,1,6-7,14H2,2-4H3/b18-13+
InChIKeyQFFPZAHYWPQWNJ-QGOAFFKASA-N
MW342.44 g/mol
LogP4.02
Rot. Bonds6

About diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate

diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate (PubChem CID 15833847) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate
PubChem CID15833847
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namediethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)C(C)/C1=C\c1ccccc1
InChIInChI=1S/C21H26O4/c1-5-17-14-21(19(22)24-6-2,20(23)25-7-3)15(4)18(17)13-16-11-9-8-10-12-16/h5,8-13,15,17H,1,6-7,14H2,2-4H3/b18-13+
InChIKeyQFFPZAHYWPQWNJ-QGOAFFKASA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate (CID 15833847) is diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)C(C)/C1=C\c1ccccc1.
What is the InChIKey of diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is QFFPZAHYWPQWNJ-QGOAFFKASA-N. The full InChI is InChI=1S/C21H26O4/c1-5-17-14-21(19(22)24-6-2,20(23)25-7-3)15(4)18(17)13-16-11-9-8-10-12-16/h5,8-13,15,17H,1,6-7,14H2,2-4H3/b18-13+.
What are the key properties of diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate?
diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-benzylidene-4-ethenyl-2-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15833847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).