sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide

C25H27NaO8 — CID 159129207

IUPACsodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide
SMILESCC(=O)C(C)c1ccc2c(c1)CC(=O)CO2.CC(C(=O)O)c1ccc2c(c1)CC(=O)CO2.[Na+].[OH-]
InChIInChI=1S/C13H14O3.C12H12O4.Na.H2O/c1-8(9(2)14)10-3-4-13-11(5-10)6-12(15)7-16-13;1-7(12(14)15)8-2-3-11-9(4-8)5-10(13)6-16-11;;/h3-5,8H,6-7H2,1-2H3;2-4,7H,5-6H2,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyKGQXWUZSPUGOBP-UHFFFAOYSA-M
MW478.47 g/mol
LogP0.09
Rot. Bonds4

About sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide

sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide (PubChem CID 159129207) has the molecular formula C25H27NaO8 and a molecular weight of 478.47 g/mol. Its IUPAC name is sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide.

Molecular Properties

Compound Namesodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide
PubChem CID159129207
Molecular FormulaC25H27NaO8
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Namesodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide
SMILESCC(=O)C(C)c1ccc2c(c1)CC(=O)CO2.CC(C(=O)O)c1ccc2c(c1)CC(=O)CO2.[Na+].[OH-]
InChIInChI=1S/C13H14O3.C12H12O4.Na.H2O/c1-8(9(2)14)10-3-4-13-11(5-10)6-12(15)7-16-13;1-7(12(14)15)8-2-3-11-9(4-8)5-10(13)6-16-11;;/h3-5,8H,6-7H2,1-2H3;2-4,7H,5-6H2,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyKGQXWUZSPUGOBP-UHFFFAOYSA-M
XLogP0.09
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide?
The IUPAC name of sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide (CID 159129207) is sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide.
What is the SMILES notation for sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide?
The canonical SMILES for sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide is CC(=O)C(C)c1ccc2c(c1)CC(=O)CO2.CC(C(=O)O)c1ccc2c(c1)CC(=O)CO2.[Na+].[OH-].
What is the InChIKey of sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide?
The InChIKey is KGQXWUZSPUGOBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3.C12H12O4.Na.H2O/c1-8(9(2)14)10-3-4-13-11(5-10)6-12(15)7-16-13;1-7(12(14)15)8-2-3-11-9(4-8)5-10(13)6-16-11;;/h3-5,8H,6-7H2,1-2H3;2-4,7H,5-6H2,1H3,(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide?
sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide has a molecular weight of 478.47 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide is sourced from PubChem (CID 159129207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).