2-cyclobutylethyl 3-oxopropanoate

C9H14O3 — CID 150850666

IUPAC2-cyclobutylethyl 3-oxopropanoate
SMILESO=CCC(=O)OCCC1CCC1
InChIInChI=1S/C9H14O3/c10-6-4-9(11)12-7-5-8-2-1-3-8/h6,8H,1-5,7H2
InChIKeyKPYOUDWLKHNAMR-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds5

About 2-cyclobutylethyl 3-oxopropanoate

2-cyclobutylethyl 3-oxopropanoate (PubChem CID 150850666) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-cyclobutylethyl 3-oxopropanoate.

Molecular Properties

Compound Name2-cyclobutylethyl 3-oxopropanoate
PubChem CID150850666
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-cyclobutylethyl 3-oxopropanoate
SMILESO=CCC(=O)OCCC1CCC1
InChIInChI=1S/C9H14O3/c10-6-4-9(11)12-7-5-8-2-1-3-8/h6,8H,1-5,7H2
InChIKeyKPYOUDWLKHNAMR-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 3-oxopropanoate?
The IUPAC name of 2-cyclobutylethyl 3-oxopropanoate (CID 150850666) is 2-cyclobutylethyl 3-oxopropanoate.
What is the SMILES notation for 2-cyclobutylethyl 3-oxopropanoate?
The canonical SMILES for 2-cyclobutylethyl 3-oxopropanoate is O=CCC(=O)OCCC1CCC1.
What is the InChIKey of 2-cyclobutylethyl 3-oxopropanoate?
The InChIKey is KPYOUDWLKHNAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-4-9(11)12-7-5-8-2-1-3-8/h6,8H,1-5,7H2.
What are the key properties of 2-cyclobutylethyl 3-oxopropanoate?
2-cyclobutylethyl 3-oxopropanoate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 3-oxopropanoate is sourced from PubChem (CID 150850666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).