(5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one

C13H20O2 — CID 134996474

IUPAC(5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one
SMILESC/C=C1/C(=O)C(OCC)=CC1C(C)(C)C
InChIInChI=1S/C13H20O2/c1-6-9-10(13(3,4)5)8-11(12(9)14)15-7-2/h6,8,10H,7H2,1-5H3/b9-6+
InChIKeyICQJJJSVQWQWDU-RMKNXTFCSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds2

About (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one

(5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one (PubChem CID 134996474) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one
PubChem CID134996474
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one
SMILESC/C=C1/C(=O)C(OCC)=CC1C(C)(C)C
InChIInChI=1S/C13H20O2/c1-6-9-10(13(3,4)5)8-11(12(9)14)15-7-2/h6,8,10H,7H2,1-5H3/b9-6+
InChIKeyICQJJJSVQWQWDU-RMKNXTFCSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one?
The IUPAC name of (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one (CID 134996474) is (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one.
What is the SMILES notation for (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one?
The canonical SMILES for (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one is C/C=C1/C(=O)C(OCC)=CC1C(C)(C)C.
What is the InChIKey of (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one?
The InChIKey is ICQJJJSVQWQWDU-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H20O2/c1-6-9-10(13(3,4)5)8-11(12(9)14)15-7-2/h6,8,10H,7H2,1-5H3/b9-6+.
What are the key properties of (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one?
(5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one is sourced from PubChem (CID 134996474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).