sodium;ethyl 2-methyl-3-oxobutanoate;hydride

C7H13NaO3 — CID 173323934

IUPACsodium;ethyl 2-methyl-3-oxobutanoate;hydride
SMILESCCOC(=O)C(C)C(C)=O.[H-].[Na+]
InChIInChI=1S/C7H12O3.Na.H/c1-4-10-7(9)5(2)6(3)8;;/h5H,4H2,1-3H3;;/q;+1;-1
InChIKeySCCLAKBDYOFVLG-UHFFFAOYSA-N
MW168.17 g/mol
LogP-2.11
Rot. Bonds3

About sodium;ethyl 2-methyl-3-oxobutanoate;hydride

sodium;ethyl 2-methyl-3-oxobutanoate;hydride (PubChem CID 173323934) has the molecular formula C7H13NaO3 and a molecular weight of 168.17 g/mol. Its IUPAC name is sodium;ethyl 2-methyl-3-oxobutanoate;hydride.

Molecular Properties

Compound Namesodium;ethyl 2-methyl-3-oxobutanoate;hydride
PubChem CID173323934
Molecular FormulaC7H13NaO3
Molecular Weight168.17 g/mol
Exact Mass168.08
IUPAC Namesodium;ethyl 2-methyl-3-oxobutanoate;hydride
SMILESCCOC(=O)C(C)C(C)=O.[H-].[Na+]
InChIInChI=1S/C7H12O3.Na.H/c1-4-10-7(9)5(2)6(3)8;;/h5H,4H2,1-3H3;;/q;+1;-1
InChIKeySCCLAKBDYOFVLG-UHFFFAOYSA-N
XLogP-2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methylpropanedioate;zirconium
CID 174876844
3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate
CID 174948713
heptyl 2-methyl-3-oxobutanoate
CID 176903126
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
ethyl acetate;bis(propan-2-ol)
CID 87186921
hexan-2-yl 2-methyl-3-oxobutanoate
CID 141115221

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-methyl-3-oxobutanoate;hydride?
The IUPAC name of sodium;ethyl 2-methyl-3-oxobutanoate;hydride (CID 173323934) is sodium;ethyl 2-methyl-3-oxobutanoate;hydride.
What is the SMILES notation for sodium;ethyl 2-methyl-3-oxobutanoate;hydride?
The canonical SMILES for sodium;ethyl 2-methyl-3-oxobutanoate;hydride is CCOC(=O)C(C)C(C)=O.[H-].[Na+].
What is the InChIKey of sodium;ethyl 2-methyl-3-oxobutanoate;hydride?
The InChIKey is SCCLAKBDYOFVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.Na.H/c1-4-10-7(9)5(2)6(3)8;;/h5H,4H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;ethyl 2-methyl-3-oxobutanoate;hydride?
sodium;ethyl 2-methyl-3-oxobutanoate;hydride has a molecular weight of 168.17 g/mol, XLogP of -2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-methyl-3-oxobutanoate;hydride is sourced from PubChem (CID 173323934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).