ethyl 3-oxo-3-(oxolan-3-yl)propanoate

C9H14O4 — CID 22831881

IUPACethyl 3-oxo-3-(oxolan-3-yl)propanoate
SMILESCCOC(=O)CC(=O)C1CCOC1
InChIInChI=1S/C9H14O4/c1-2-13-9(11)5-8(10)7-3-4-12-6-7/h7H,2-6H2,1H3
InChIKeyZBXPERMBEFSQSO-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.55
Rot. Bonds4

About ethyl 3-oxo-3-(oxolan-3-yl)propanoate

ethyl 3-oxo-3-(oxolan-3-yl)propanoate (PubChem CID 22831881) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 3-oxo-3-(oxolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(oxolan-3-yl)propanoate
PubChem CID22831881
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 3-oxo-3-(oxolan-3-yl)propanoate
SMILESCCOC(=O)CC(=O)C1CCOC1
InChIInChI=1S/C9H14O4/c1-2-13-9(11)5-8(10)7-3-4-12-6-7/h7H,2-6H2,1H3
InChIKeyZBXPERMBEFSQSO-UHFFFAOYSA-N
XLogP0.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.55
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-3-(oxolan-3-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(oxolan-3-yl)propanoate (CID 22831881) is ethyl 3-oxo-3-(oxolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(oxolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(oxolan-3-yl)propanoate is CCOC(=O)CC(=O)C1CCOC1.
What is the InChIKey of ethyl 3-oxo-3-(oxolan-3-yl)propanoate?
The InChIKey is ZBXPERMBEFSQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-13-9(11)5-8(10)7-3-4-12-6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-oxo-3-(oxolan-3-yl)propanoate?
ethyl 3-oxo-3-(oxolan-3-yl)propanoate has a molecular weight of 186.21 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(oxolan-3-yl)propanoate is sourced from PubChem (CID 22831881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).