potassium 3-ethoxy-3-oxopropanoate

C5H7KO4 — CID 3446434

IUPACpotassium 3-ethoxy-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[O-].[K+]
InChIInChI=1S/C5H8O4.K/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyWVUCPRGADMCTBN-UHFFFAOYSA-M
MW170.20 g/mol
LogP-4.31
Rot. Bonds3

About potassium 3-ethoxy-3-oxopropanoate

potassium 3-ethoxy-3-oxopropanoate (PubChem CID 3446434) has the molecular formula C5H7KO4 and a molecular weight of 170.20 g/mol. Its IUPAC name is potassium 3-ethoxy-3-oxopropanoate.

Molecular Properties

Compound Namepotassium 3-ethoxy-3-oxopropanoate
PubChem CID3446434
Molecular FormulaC5H7KO4
Molecular Weight170.20 g/mol
Exact Mass170.00
IUPAC Namepotassium 3-ethoxy-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[O-].[K+]
InChIInChI=1S/C5H8O4.K/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyWVUCPRGADMCTBN-UHFFFAOYSA-M
XLogP-4.31
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 5-4.31
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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Related Compounds

Diethyl Malonate
CID 7761
Dimethyl malonate
CID 7943
Ethyl 3-ethoxypropionate
CID 12989
Diethyl fluoromalonate
CID 12702
Propanoic acid, 3-methoxy-, ethyl ester
CID 82767
Dipropyl Malonate
CID 517959
Potassium methyl malonate
CID 2724687
Diethyl malonate-d2
CID 12197541
Diethyl malonate-2-13C
CID 12197542
1-Ethyl 3-methyl malonate
CID 278506
Diethyl malonate-1,3-13C2
CID 12197544
Methyl 3-propoxypropanoate
CID 19804571

Frequently Asked Questions

What is the IUPAC name of potassium 3-ethoxy-3-oxopropanoate?
The IUPAC name of potassium 3-ethoxy-3-oxopropanoate (CID 3446434) is potassium 3-ethoxy-3-oxopropanoate.
What is the SMILES notation for potassium 3-ethoxy-3-oxopropanoate?
The canonical SMILES for potassium 3-ethoxy-3-oxopropanoate is CCOC(=O)CC(=O)[O-].[K+].
What is the InChIKey of potassium 3-ethoxy-3-oxopropanoate?
The InChIKey is WVUCPRGADMCTBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O4.K/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);/q;+1/p-1.
What are the key properties of potassium 3-ethoxy-3-oxopropanoate?
potassium 3-ethoxy-3-oxopropanoate has a molecular weight of 170.20 g/mol, XLogP of -4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-ethoxy-3-oxopropanoate is sourced from PubChem (CID 3446434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).