azanium 6-hydroxy-3,6-dioxohexanoate

C6H11NO5 — CID 140898844

IUPACazanium 6-hydroxy-3,6-dioxohexanoate
SMILESO=C([O-])CC(=O)CCC(=O)O.[NH4+]
InChIInChI=1S/C6H8O5.H3N/c7-4(3-6(10)11)1-2-5(8)9;/h1-3H2,(H,8,9)(H,10,11);1H3
InChIKeyBDMUORSAPJSHPE-UHFFFAOYSA-N
MW177.16 g/mol
LogP-1.06
Rot. Bonds5

About azanium 6-hydroxy-3,6-dioxohexanoate

azanium 6-hydroxy-3,6-dioxohexanoate (PubChem CID 140898844) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is azanium 6-hydroxy-3,6-dioxohexanoate.

Molecular Properties

Compound Nameazanium 6-hydroxy-3,6-dioxohexanoate
PubChem CID140898844
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Nameazanium 6-hydroxy-3,6-dioxohexanoate
SMILESO=C([O-])CC(=O)CCC(=O)O.[NH4+]
InChIInChI=1S/C6H8O5.H3N/c7-4(3-6(10)11)1-2-5(8)9;/h1-3H2,(H,8,9)(H,10,11);1H3
InChIKeyBDMUORSAPJSHPE-UHFFFAOYSA-N
XLogP-1.06
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxoheptanedioic acid
CID 54260347
3-oxohexanedioic acid;sulfane
CID 174916165
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
dipotassium;butanedioate;butanedioic acid;hydrate
CID 174286675
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
CID 175825435
disodium;butanedioic acid;hexanedioate
CID 163708561
diazanium;hexanedioate;hexanedioic acid
CID 159515789
azanium;iron(3+);bis(propanedioate)
CID 160868163
butanedioic acid;hydrochloride
CID 87113713

Frequently Asked Questions

What is the IUPAC name of azanium 6-hydroxy-3,6-dioxohexanoate?
The IUPAC name of azanium 6-hydroxy-3,6-dioxohexanoate (CID 140898844) is azanium 6-hydroxy-3,6-dioxohexanoate.
What is the SMILES notation for azanium 6-hydroxy-3,6-dioxohexanoate?
The canonical SMILES for azanium 6-hydroxy-3,6-dioxohexanoate is O=C([O-])CC(=O)CCC(=O)O.[NH4+].
What is the InChIKey of azanium 6-hydroxy-3,6-dioxohexanoate?
The InChIKey is BDMUORSAPJSHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5.H3N/c7-4(3-6(10)11)1-2-5(8)9;/h1-3H2,(H,8,9)(H,10,11);1H3.
What are the key properties of azanium 6-hydroxy-3,6-dioxohexanoate?
azanium 6-hydroxy-3,6-dioxohexanoate has a molecular weight of 177.16 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 6-hydroxy-3,6-dioxohexanoate is sourced from PubChem (CID 140898844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).