ethyl 2,2-diethoxy-3-oxopropanoate

C9H16O5 — CID 11183313

IUPACethyl 2,2-diethoxy-3-oxopropanoate
SMILESCCOC(=O)C(C=O)(OCC)OCC
InChIInChI=1S/C9H16O5/c1-4-12-8(11)9(7-10,13-5-2)14-6-3/h7H,4-6H2,1-3H3
InChIKeyMYVHTPMUCKHXOP-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.52
Rot. Bonds7

About ethyl 2,2-diethoxy-3-oxopropanoate

ethyl 2,2-diethoxy-3-oxopropanoate (PubChem CID 11183313) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 2,2-diethoxy-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-diethoxy-3-oxopropanoate
PubChem CID11183313
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Nameethyl 2,2-diethoxy-3-oxopropanoate
SMILESCCOC(=O)C(C=O)(OCC)OCC
InChIInChI=1S/C9H16O5/c1-4-12-8(11)9(7-10,13-5-2)14-6-3/h7H,4-6H2,1-3H3
InChIKeyMYVHTPMUCKHXOP-UHFFFAOYSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethoxy-3-oxopropanoate?
The IUPAC name of ethyl 2,2-diethoxy-3-oxopropanoate (CID 11183313) is ethyl 2,2-diethoxy-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-diethoxy-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-diethoxy-3-oxopropanoate is CCOC(=O)C(C=O)(OCC)OCC.
What is the InChIKey of ethyl 2,2-diethoxy-3-oxopropanoate?
The InChIKey is MYVHTPMUCKHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-12-8(11)9(7-10,13-5-2)14-6-3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2,2-diethoxy-3-oxopropanoate?
ethyl 2,2-diethoxy-3-oxopropanoate has a molecular weight of 204.22 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethoxy-3-oxopropanoate is sourced from PubChem (CID 11183313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).