sodium;butane;butanedioic acid

C8H15NaO4 — CID 175010871

IUPACsodium;butane;butanedioic acid
SMILESO=C(O)CCC(=O)O.[CH2-]CCC.[Na+]
InChIInChI=1S/C4H6O4.C4H9.Na/c5-3(6)1-2-4(7)8;1-3-4-2;/h1-2H2,(H,5,6)(H,7,8);1,3-4H2,2H3;/q;-1;+1
InChIKeyIPKXMRCDHIEAAU-UHFFFAOYSA-N
MW198.19 g/mol
LogP-1.44
Rot. Bonds4

About sodium;butane;butanedioic acid

sodium;butane;butanedioic acid (PubChem CID 175010871) has the molecular formula C8H15NaO4 and a molecular weight of 198.19 g/mol. Its IUPAC name is sodium;butane;butanedioic acid.

Molecular Properties

Compound Namesodium;butane;butanedioic acid
PubChem CID175010871
Molecular FormulaC8H15NaO4
Molecular Weight198.19 g/mol
Exact Mass198.09
IUPAC Namesodium;butane;butanedioic acid
SMILESO=C(O)CCC(=O)O.[CH2-]CCC.[Na+]
InChIInChI=1S/C4H6O4.C4H9.Na/c5-3(6)1-2-4(7)8;1-3-4-2;/h1-2H2,(H,5,6)(H,7,8);1,3-4H2,2H3;/q;-1;+1
InChIKeyIPKXMRCDHIEAAU-UHFFFAOYSA-N
XLogP-1.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;butanedioic acid
CID 158477539
butane;dodecanoic acid;silver
CID 158125480
trisodium;butanedioic acid
CID 175698490
lithium;butane;hexanoic acid
CID 175606881
bis(butanedioic acid);decane
CID 159628544
sodium;butanoic acid;methanolate
CID 157280251
sodium;butanoic acid;hydride;hydrochloride
CID 174274884
azane;butanedioic acid;ethanol
CID 87975822
CID 88693438
CID 88693438
butanoic acid;heptahydrofluoride
CID 172757824
dialuminum;butanoic acid
CID 175897781
butanoic acid;dihydrochloride
CID 173423767

Frequently Asked Questions

What is the IUPAC name of sodium;butane;butanedioic acid?
The IUPAC name of sodium;butane;butanedioic acid (CID 175010871) is sodium;butane;butanedioic acid.
What is the SMILES notation for sodium;butane;butanedioic acid?
The canonical SMILES for sodium;butane;butanedioic acid is O=C(O)CCC(=O)O.[CH2-]CCC.[Na+].
What is the InChIKey of sodium;butane;butanedioic acid?
The InChIKey is IPKXMRCDHIEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C4H9.Na/c5-3(6)1-2-4(7)8;1-3-4-2;/h1-2H2,(H,5,6)(H,7,8);1,3-4H2,2H3;/q;-1;+1.
What are the key properties of sodium;butane;butanedioic acid?
sodium;butane;butanedioic acid has a molecular weight of 198.19 g/mol, XLogP of -1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butane;butanedioic acid is sourced from PubChem (CID 175010871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).