methyl 2-butyl-5-oxocyclopentane-1-carboxylate

C11H18O3 — CID 71412365

IUPACmethyl 2-butyl-5-oxocyclopentane-1-carboxylate
SMILESCCCCC1CCC(=O)C1C(=O)OC
InChIInChI=1S/C11H18O3/c1-3-4-5-8-6-7-9(12)10(8)11(13)14-2/h8,10H,3-7H2,1-2H3
InChIKeyCRRYYQBOJPIZCL-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-butyl-5-oxocyclopentane-1-carboxylate

methyl 2-butyl-5-oxocyclopentane-1-carboxylate (PubChem CID 71412365) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-butyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-5-oxocyclopentane-1-carboxylate
PubChem CID71412365
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-butyl-5-oxocyclopentane-1-carboxylate
SMILESCCCCC1CCC(=O)C1C(=O)OC
InChIInChI=1S/C11H18O3/c1-3-4-5-8-6-7-9(12)10(8)11(13)14-2/h8,10H,3-7H2,1-2H3
InChIKeyCRRYYQBOJPIZCL-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-butyl-5-oxocyclopentane-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 methyl 2-butyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-butyl-5-oxocyclopentane-1-carboxylate (CID 71412365) is methyl 2-butyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-butyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-butyl-5-oxocyclopentane-1-carboxylate is CCCCC1CCC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-butyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is CRRYYQBOJPIZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-8-6-7-9(12)10(8)11(13)14-2/h8,10H,3-7H2,1-2H3.
What are the key properties of methyl 2-butyl-5-oxocyclopentane-1-carboxylate?
methyl 2-butyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 71412365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).