sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride

C6H9NaO4 — CID 175588554

IUPACsodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
SMILESC/C(C(=O)O)=C(\C)C(=O)O.[H-].[Na+]
InChIInChI=1S/C6H8O4.Na.H/c1-3(5(7)8)4(2)6(9)10;;/h1-2H3,(H,7,8)(H,9,10);;/q;+1;-1/b4-3-;;
InChIKeyILQFSNREBXHTNZ-GSBNXNDCSA-N
MW168.12 g/mol
LogP-2.39
Rot. Bonds2

About sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride

sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride (PubChem CID 175588554) has the molecular formula C6H9NaO4 and a molecular weight of 168.12 g/mol. Its IUPAC name is sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride.

Molecular Properties

Compound Namesodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
PubChem CID175588554
Molecular FormulaC6H9NaO4
Molecular Weight168.12 g/mol
Exact Mass168.04
IUPAC Namesodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
SMILESC/C(C(=O)O)=C(\C)C(=O)O.[H-].[Na+]
InChIInChI=1S/C6H8O4.Na.H/c1-3(5(7)8)4(2)6(9)10;;/h1-2H3,(H,7,8)(H,9,10);;/q;+1;-1/b4-3-;;
InChIKeyILQFSNREBXHTNZ-GSBNXNDCSA-N
XLogP-2.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
trisodium;acetic acid;hydride
CID 172996834
tricosasodium;acetic acid;hydride
CID 173423110
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
sodium;acetic acid;hydride;iridium
CID 175527395
sodium;acetic acid;hydride;rubidium(1+)
CID 173203449
hexasodium;acetic acid;azane;hydride
CID 173374702
sodium;acetic acid;hydride;silane
CID 173357169
calcium;sodium;acetic acid;hydride
CID 173169093
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
CID 59888264
carbonic acid;2,3-dimethylbut-2-enoic acid
CID 175072330
sodium;acetic acid;cobalt;hydride;manganese
CID 175418029

Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride?
The IUPAC name of sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride (CID 175588554) is sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride.
What is the SMILES notation for sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride?
The canonical SMILES for sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride is C/C(C(=O)O)=C(\C)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride?
The InChIKey is ILQFSNREBXHTNZ-GSBNXNDCSA-N. The full InChI is InChI=1S/C6H8O4.Na.H/c1-3(5(7)8)4(2)6(9)10;;/h1-2H3,(H,7,8)(H,9,10);;/q;+1;-1/b4-3-;;.
What are the key properties of sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride?
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride has a molecular weight of 168.12 g/mol, XLogP of -2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride is sourced from PubChem (CID 175588554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).