sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate

C13H15NaO5 — CID 139263957

IUPACsodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C13H16O5.Na/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9;/h5-8,11,14H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyGBOUULQOZPFPGJ-UHFFFAOYSA-M
MW274.25 g/mol
LogP-2.03
Rot. Bonds5

About sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate

sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate (PubChem CID 139263957) has the molecular formula C13H15NaO5 and a molecular weight of 274.25 g/mol. Its IUPAC name is sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate.

Molecular Properties

Compound Namesodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
PubChem CID139263957
Molecular FormulaC13H15NaO5
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Namesodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C13H16O5.Na/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9;/h5-8,11,14H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyGBOUULQOZPFPGJ-UHFFFAOYSA-M
XLogP-2.03
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxyphenyl)propionic acid
CID 102526
Ethyl 4-hydroxyphenylacetate
CID 28310
Benzeneacetic acid, 4-hydroxy-alpha-(4-hydroxyphenyl)-, methyl ester
CID 78805
alpha-Ethyl-4-hydroxybenzeneacetic acid
CID 34656
3-(4-Hydroxyphenyl)butanoic acid
CID 230683
2-(4-Hydroxyphenyl)propionic acid, (2R)-
CID 6971270
Methyl 2-(4-methoxyphenyl)propanoate
CID 12398855
Ethyl 3-(4-methoxyphenyl)butanoate
CID 12527400
2-(4-Hydroxyphenyl)propionate
CID 9543338
2-(4-Methoxybenzyl)Malonic Acid
CID 14392072
Benzeneacetic acid, 4-hydroxy-alpha-(4-hydroxyphenyl)-, butyl ester
CID 117006
Ethyl 4-hydroxyhydrocinnamate
CID 2736435

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate?
The IUPAC name of sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate (CID 139263957) is sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate.
What is the SMILES notation for sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate?
The canonical SMILES for sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate is CCOC(=O)C(C(=O)OCC)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate?
The InChIKey is GBOUULQOZPFPGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O5.Na/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9;/h5-8,11,14H,3-4H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate?
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate has a molecular weight of 274.25 g/mol, XLogP of -2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate is sourced from PubChem (CID 139263957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).