butyl 2-(2-oxocyclopentyl)acetate

C11H18O3 — CID 11264079

IUPACbutyl 2-(2-oxocyclopentyl)acetate
SMILESCCCCOC(=O)CC1CCCC1=O
InChIInChI=1S/C11H18O3/c1-2-3-7-14-11(13)8-9-5-4-6-10(9)12/h9H,2-8H2,1H3
InChIKeyAPZAWHDCOFQSDS-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds5

About butyl 2-(2-oxocyclopentyl)acetate

butyl 2-(2-oxocyclopentyl)acetate (PubChem CID 11264079) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl 2-(2-oxocyclopentyl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-oxocyclopentyl)acetate
PubChem CID11264079
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutyl 2-(2-oxocyclopentyl)acetate
SMILESCCCCOC(=O)CC1CCCC1=O
InChIInChI=1S/C11H18O3/c1-2-3-7-14-11(13)8-9-5-4-6-10(9)12/h9H,2-8H2,1H3
InChIKeyAPZAWHDCOFQSDS-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-oxocyclopentyl)acetate?
The IUPAC name of butyl 2-(2-oxocyclopentyl)acetate (CID 11264079) is butyl 2-(2-oxocyclopentyl)acetate.
What is the SMILES notation for butyl 2-(2-oxocyclopentyl)acetate?
The canonical SMILES for butyl 2-(2-oxocyclopentyl)acetate is CCCCOC(=O)CC1CCCC1=O.
What is the InChIKey of butyl 2-(2-oxocyclopentyl)acetate?
The InChIKey is APZAWHDCOFQSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-7-14-11(13)8-9-5-4-6-10(9)12/h9H,2-8H2,1H3.
What are the key properties of butyl 2-(2-oxocyclopentyl)acetate?
butyl 2-(2-oxocyclopentyl)acetate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-oxocyclopentyl)acetate is sourced from PubChem (CID 11264079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).