sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate

C8H11NaO9 — CID 173271021

IUPACsodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
SMILESCC(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H8O7.C2H4O2.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);/q;;+1/p-1
InChIKeyWXKPPMQZRGORPB-UHFFFAOYSA-M
MW274.16 g/mol
LogP-5.49
Rot. Bonds5

About sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate

sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate (PubChem CID 173271021) has the molecular formula C8H11NaO9 and a molecular weight of 274.16 g/mol. Its IUPAC name is sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate.

Molecular Properties

Compound Namesodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
PubChem CID173271021
Molecular FormulaC8H11NaO9
Molecular Weight274.16 g/mol
Exact Mass274.03
IUPAC Namesodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
SMILESCC(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H8O7.C2H4O2.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);/q;;+1/p-1
InChIKeyWXKPPMQZRGORPB-UHFFFAOYSA-M
XLogP-5.49
TPSA172.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 5-5.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate?
The IUPAC name of sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate (CID 173271021) is sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate.
What is the SMILES notation for sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate?
The canonical SMILES for sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate is CC(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate?
The InChIKey is WXKPPMQZRGORPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O7.C2H4O2.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate?
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate has a molecular weight of 274.16 g/mol, XLogP of -5.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate is sourced from PubChem (CID 173271021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).