diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate

C14H20O4 — CID 11776993

IUPACdiethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)CC1=C
InChIInChI=1S/C14H20O4/c1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h5,11H,1,4,6-9H2,2-3H3
InChIKeyNJJFWWOXLDBEBW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds5

About diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11776993) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID11776993
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)CC1=C
InChIInChI=1S/C14H20O4/c1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h5,11H,1,4,6-9H2,2-3H3
InChIKeyNJJFWWOXLDBEBW-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.25
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 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate (CID 11776993) is diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)CC1=C.
What is the InChIKey of diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is NJJFWWOXLDBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h5,11H,1,4,6-9H2,2-3H3.
What are the key properties of diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11776993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).