2-butanoylcyclopentane-1,3-dione

C9H12O3 — CID 18504539

IUPAC2-butanoylcyclopentane-1,3-dione
SMILESCCCC(=O)C1C(=O)CCC1=O
InChIInChI=1S/C9H12O3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h9H,2-5H2,1H3
InChIKeyNBTYTUZUAMEHNE-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.90
Rot. Bonds3

About 2-butanoylcyclopentane-1,3-dione

2-butanoylcyclopentane-1,3-dione (PubChem CID 18504539) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-butanoylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-butanoylcyclopentane-1,3-dione
PubChem CID18504539
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-butanoylcyclopentane-1,3-dione
SMILESCCCC(=O)C1C(=O)CCC1=O
InChIInChI=1S/C9H12O3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h9H,2-5H2,1H3
InChIKeyNBTYTUZUAMEHNE-UHFFFAOYSA-N
XLogP0.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butanoylcyclopentane-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 2-butanoylcyclopentane-1,3-dione?
The IUPAC name of 2-butanoylcyclopentane-1,3-dione (CID 18504539) is 2-butanoylcyclopentane-1,3-dione.
What is the SMILES notation for 2-butanoylcyclopentane-1,3-dione?
The canonical SMILES for 2-butanoylcyclopentane-1,3-dione is CCCC(=O)C1C(=O)CCC1=O.
What is the InChIKey of 2-butanoylcyclopentane-1,3-dione?
The InChIKey is NBTYTUZUAMEHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h9H,2-5H2,1H3.
What are the key properties of 2-butanoylcyclopentane-1,3-dione?
2-butanoylcyclopentane-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoylcyclopentane-1,3-dione is sourced from PubChem (CID 18504539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).