diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

C20H24O5 — CID 102133731

IUPACdiethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1(C)C(=O)c1ccccc1
InChIInChI=1S/C20H24O5/c1-5-24-17(22)20(18(23)25-6-2)12-14(3)19(4,13-20)16(21)15-10-8-7-9-11-15/h7-11H,3,5-6,12-13H2,1-2,4H3
InChIKeyZEMOKQCHATZUMH-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.34
Rot. Bonds6

About diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 102133731) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID102133731
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namediethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1(C)C(=O)c1ccccc1
InChIInChI=1S/C20H24O5/c1-5-24-17(22)20(18(23)25-6-2)12-14(3)19(4,13-20)16(21)15-10-8-7-9-11-15/h7-11H,3,5-6,12-13H2,1-2,4H3
InChIKeyZEMOKQCHATZUMH-UHFFFAOYSA-N
XLogP3.34
TPSA69.67 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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (CID 102133731) is diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1(C)C(=O)c1ccccc1.
What is the InChIKey of diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is ZEMOKQCHATZUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-24-17(22)20(18(23)25-6-2)12-14(3)19(4,13-20)16(21)15-10-8-7-9-11-15/h7-11H,3,5-6,12-13H2,1-2,4H3.
What are the key properties of diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102133731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).