diethyl 2-cyclopentylidenepropanedioate

C12H18O4 — CID 4076271

IUPACdiethyl 2-cyclopentylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CCCC1
InChIInChI=1S/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h3-8H2,1-2H3
InChIKeyLAVZDVNJFVRYRZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds4

About diethyl 2-cyclopentylidenepropanedioate

diethyl 2-cyclopentylidenepropanedioate (PubChem CID 4076271) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-cyclopentylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-cyclopentylidenepropanedioate
PubChem CID4076271
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-cyclopentylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CCCC1
InChIInChI=1S/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h3-8H2,1-2H3
InChIKeyLAVZDVNJFVRYRZ-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclopentylidenepropanedioate?
The IUPAC name of diethyl 2-cyclopentylidenepropanedioate (CID 4076271) is diethyl 2-cyclopentylidenepropanedioate.
What is the SMILES notation for diethyl 2-cyclopentylidenepropanedioate?
The canonical SMILES for diethyl 2-cyclopentylidenepropanedioate is CCOC(=O)C(C(=O)OCC)=C1CCCC1.
What is the InChIKey of diethyl 2-cyclopentylidenepropanedioate?
The InChIKey is LAVZDVNJFVRYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h3-8H2,1-2H3.
What are the key properties of diethyl 2-cyclopentylidenepropanedioate?
diethyl 2-cyclopentylidenepropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclopentylidenepropanedioate is sourced from PubChem (CID 4076271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).