butanedioate;propanedioate

C7H6O8-4 — CID 18423363

IUPACbutanedioate;propanedioate
SMILESO=C([O-])CC(=O)[O-].O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C4H6O4.C3H4O4/c5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)/p-4
InChIKeyOAOXPQKIXSVSRH-UHFFFAOYSA-J
MW218.12 g/mol
LogP-5.86
Rot. Bonds5

About butanedioate;propanedioate

butanedioate;propanedioate (PubChem CID 18423363) has the molecular formula C7H6O8-4 and a molecular weight of 218.12 g/mol. Its IUPAC name is butanedioate;propanedioate.

Molecular Properties

Compound Namebutanedioate;propanedioate
PubChem CID18423363
Molecular FormulaC7H6O8-4
Molecular Weight218.12 g/mol
Exact Mass218.01
IUPAC Namebutanedioate;propanedioate
SMILESO=C([O-])CC(=O)[O-].O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C4H6O4.C3H4O4/c5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)/p-4
InChIKeyOAOXPQKIXSVSRH-UHFFFAOYSA-J
XLogP-5.86
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 5-5.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(praseodymium(3+));tris(propanedioate)
CID 159601608
bis(neodymium(3+));tris(propanedioate)
CID 159312291
bis(butanedioate);osmium(4+)
CID 159559487
hydron;propanedioate
CID 23511544
iron(2+);propanedioate
CID 14944028
copper;zinc;bis(butanedioate)
CID 159835693
azanium;iron(3+);bis(propanedioate)
CID 160868163
copper;propanedioate;hydrate
CID 155143676
azanium;lithium;butanedioate
CID 18352245
4-oxoheptanedioate
CID 6995280
disodium;butanedioate;methanol
CID 160588999
4-methoxy-4-oxobutanoate
CID 6930703

Frequently Asked Questions

What is the IUPAC name of butanedioate;propanedioate?
The IUPAC name of butanedioate;propanedioate (CID 18423363) is butanedioate;propanedioate.
What is the SMILES notation for butanedioate;propanedioate?
The canonical SMILES for butanedioate;propanedioate is O=C([O-])CC(=O)[O-].O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;propanedioate?
The InChIKey is OAOXPQKIXSVSRH-UHFFFAOYSA-J. The full InChI is InChI=1S/C4H6O4.C3H4O4/c5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)/p-4.
What are the key properties of butanedioate;propanedioate?
butanedioate;propanedioate has a molecular weight of 218.12 g/mol, XLogP of -5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;propanedioate is sourced from PubChem (CID 18423363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).