sodium;diacetyl butanedioate;hydride

C8H11NaO6 — CID 173377512

IUPACsodium;diacetyl butanedioate;hydride
SMILESCC(=O)OC(=O)CCC(=O)OC(C)=O.[H-].[Na+]
InChIInChI=1S/C8H10O6.Na.H/c1-5(9)13-7(11)3-4-8(12)14-6(2)10;;/h3-4H2,1-2H3;;/q;+1;-1
InChIKeyRQYLSJHRVOXUIS-UHFFFAOYSA-N
MW226.16 g/mol
LogP-2.94
Rot. Bonds3

About sodium;diacetyl butanedioate;hydride

sodium;diacetyl butanedioate;hydride (PubChem CID 173377512) has the molecular formula C8H11NaO6 and a molecular weight of 226.16 g/mol. Its IUPAC name is sodium;diacetyl butanedioate;hydride.

Molecular Properties

Compound Namesodium;diacetyl butanedioate;hydride
PubChem CID173377512
Molecular FormulaC8H11NaO6
Molecular Weight226.16 g/mol
Exact Mass226.05
IUPAC Namesodium;diacetyl butanedioate;hydride
SMILESCC(=O)OC(=O)CCC(=O)OC(C)=O.[H-].[Na+]
InChIInChI=1S/C8H10O6.Na.H/c1-5(9)13-7(11)3-4-8(12)14-6(2)10;;/h3-4H2,1-2H3;;/q;+1;-1
InChIKeyRQYLSJHRVOXUIS-UHFFFAOYSA-N
XLogP-2.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 173079195
CID 173079195
sodium;acetyl octanoate;cobalt;hydride
CID 174292734
dipotassium;acetyl octadecanoate;hydride
CID 174377662
acetyl 4,4-dimethylpentanoate
CID 141030894
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
acetyl 3-propan-2-yloxypropanoate
CID 141070791
diacetyl (2S)-2-aminopentanedioate
CID 57203274
disodium;diacetyl 2-hydroxybutanedioate;hydride
CID 175235846
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
acetyl dodecanoate;azane
CID 174531393

Frequently Asked Questions

What is the IUPAC name of sodium;diacetyl butanedioate;hydride?
The IUPAC name of sodium;diacetyl butanedioate;hydride (CID 173377512) is sodium;diacetyl butanedioate;hydride.
What is the SMILES notation for sodium;diacetyl butanedioate;hydride?
The canonical SMILES for sodium;diacetyl butanedioate;hydride is CC(=O)OC(=O)CCC(=O)OC(C)=O.[H-].[Na+].
What is the InChIKey of sodium;diacetyl butanedioate;hydride?
The InChIKey is RQYLSJHRVOXUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6.Na.H/c1-5(9)13-7(11)3-4-8(12)14-6(2)10;;/h3-4H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;diacetyl butanedioate;hydride?
sodium;diacetyl butanedioate;hydride has a molecular weight of 226.16 g/mol, XLogP of -2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;diacetyl butanedioate;hydride is sourced from PubChem (CID 173377512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).