ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C12H18O4 — CID 11806371

IUPACethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CCCC1=O
InChIInChI=1S/C12H18O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h3-8H2,1-2H3
InChIKeyTUWNWOBCTCZFIA-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds5

About ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 11806371) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID11806371
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CCCC1=O
InChIInChI=1S/C12H18O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h3-8H2,1-2H3
InChIKeyTUWNWOBCTCZFIA-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate 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 ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 11806371) is ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is CCOC(=O)C1(CCC(C)=O)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is TUWNWOBCTCZFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h3-8H2,1-2H3.
What are the key properties of ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 11806371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).