ethyl 3-oxo-2-(oxolan-2-yl)butanoate

C10H16O4 — CID 14416095

IUPACethyl 3-oxo-2-(oxolan-2-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1CCCO1
InChIInChI=1S/C10H16O4/c1-3-13-10(12)9(7(2)11)8-5-4-6-14-8/h8-9H,3-6H2,1-2H3
InChIKeyPVTTZXAXPIJTEI-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.93
Rot. Bonds4

About ethyl 3-oxo-2-(oxolan-2-yl)butanoate

ethyl 3-oxo-2-(oxolan-2-yl)butanoate (PubChem CID 14416095) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 3-oxo-2-(oxolan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(oxolan-2-yl)butanoate
PubChem CID14416095
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 3-oxo-2-(oxolan-2-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1CCCO1
InChIInChI=1S/C10H16O4/c1-3-13-10(12)9(7(2)11)8-5-4-6-14-8/h8-9H,3-6H2,1-2H3
InChIKeyPVTTZXAXPIJTEI-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(oxolan-2-yl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(oxolan-2-yl)butanoate (CID 14416095) is ethyl 3-oxo-2-(oxolan-2-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(oxolan-2-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(oxolan-2-yl)butanoate is CCOC(=O)C(C(C)=O)C1CCCO1.
What is the InChIKey of ethyl 3-oxo-2-(oxolan-2-yl)butanoate?
The InChIKey is PVTTZXAXPIJTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-13-10(12)9(7(2)11)8-5-4-6-14-8/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(oxolan-2-yl)butanoate?
ethyl 3-oxo-2-(oxolan-2-yl)butanoate has a molecular weight of 200.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(oxolan-2-yl)butanoate is sourced from PubChem (CID 14416095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).