4-butyl-5-ethoxycyclopent-4-ene-1,3-dione

C11H16O3 — CID 15208661

IUPAC4-butyl-5-ethoxycyclopent-4-ene-1,3-dione
SMILESCCCCC1=C(OCC)C(=O)CC1=O
InChIInChI=1S/C11H16O3/c1-3-5-6-8-9(12)7-10(13)11(8)14-4-2/h3-7H2,1-2H3
InChIKeyTUHTUWAJGASLMJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds5

About 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione

4-butyl-5-ethoxycyclopent-4-ene-1,3-dione (PubChem CID 15208661) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-butyl-5-ethoxycyclopent-4-ene-1,3-dione
PubChem CID15208661
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-butyl-5-ethoxycyclopent-4-ene-1,3-dione
SMILESCCCCC1=C(OCC)C(=O)CC1=O
InChIInChI=1S/C11H16O3/c1-3-5-6-8-9(12)7-10(13)11(8)14-4-2/h3-7H2,1-2H3
InChIKeyTUHTUWAJGASLMJ-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione 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 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione?
The IUPAC name of 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione (CID 15208661) is 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione is CCCCC1=C(OCC)C(=O)CC1=O.
What is the InChIKey of 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione?
The InChIKey is TUHTUWAJGASLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-6-8-9(12)7-10(13)11(8)14-4-2/h3-7H2,1-2H3.
What are the key properties of 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione?
4-butyl-5-ethoxycyclopent-4-ene-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-ethoxycyclopent-4-ene-1,3-dione is sourced from PubChem (CID 15208661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).