sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride

C9H11NaO4 — CID 175451832

IUPACsodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
SMILESCCOC(=O)CC(=O)c1ccco1.[H-].[Na+]
InChIInChI=1S/C9H10O4.Na.H/c1-2-12-9(11)6-7(10)8-4-3-5-13-8;;/h3-5H,2,6H2,1H3;;/q;+1;-1
InChIKeyJYJKRHJMICVVPH-UHFFFAOYSA-N
MW206.17 g/mol
LogP-1.47
Rot. Bonds4

About sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride

sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride (PubChem CID 175451832) has the molecular formula C9H11NaO4 and a molecular weight of 206.17 g/mol. Its IUPAC name is sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride.

Molecular Properties

Compound Namesodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
PubChem CID175451832
Molecular FormulaC9H11NaO4
Molecular Weight206.17 g/mol
Exact Mass206.06
IUPAC Namesodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
SMILESCCOC(=O)CC(=O)c1ccco1.[H-].[Na+]
InChIInChI=1S/C9H10O4.Na.H/c1-2-12-9(11)6-7(10)8-4-3-5-13-8;;/h3-5H,2,6H2,1H3;;/q;+1;-1
InChIKeyJYJKRHJMICVVPH-UHFFFAOYSA-N
XLogP-1.47
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 5-1.47
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

ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl 3-[3-(furan-2-carbonylamino)phenyl]-3-oxopropanoate
CID 172721491
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
CID 142062801
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane
CID 144767506
methyl 2-ethyl-4-(furan-2-yl)-4-oxobutanoate
CID 15759449
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate
CID 102597746

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride?
The IUPAC name of sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride (CID 175451832) is sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride.
What is the SMILES notation for sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride?
The canonical SMILES for sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride is CCOC(=O)CC(=O)c1ccco1.[H-].[Na+].
What is the InChIKey of sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride?
The InChIKey is JYJKRHJMICVVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.Na.H/c1-2-12-9(11)6-7(10)8-4-3-5-13-8;;/h3-5H,2,6H2,1H3;;/q;+1;-1.
What are the key properties of sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride?
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride has a molecular weight of 206.17 g/mol, XLogP of -1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride is sourced from PubChem (CID 175451832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).