sodium;butanoyl butanoate;hydride

C8H15NaO3 — CID 173362700

IUPACsodium;butanoyl butanoate;hydride
SMILESCCCC(=O)OC(=O)CCC.[H-].[Na+]
InChIInChI=1S/C8H14O3.Na.H/c1-3-5-7(9)11-8(10)6-4-2;;/h3-6H2,1-2H3;;/q;+1;-1
InChIKeyIYAXYHSGLHVMJB-UHFFFAOYSA-N
MW182.19 g/mol
LogP-1.23
Rot. Bonds4

About sodium;butanoyl butanoate;hydride

sodium;butanoyl butanoate;hydride (PubChem CID 173362700) has the molecular formula C8H15NaO3 and a molecular weight of 182.19 g/mol. Its IUPAC name is sodium;butanoyl butanoate;hydride.

Molecular Properties

Compound Namesodium;butanoyl butanoate;hydride
PubChem CID173362700
Molecular FormulaC8H15NaO3
Molecular Weight182.19 g/mol
Exact Mass182.09
IUPAC Namesodium;butanoyl butanoate;hydride
SMILESCCCC(=O)OC(=O)CCC.[H-].[Na+]
InChIInChI=1S/C8H14O3.Na.H/c1-3-5-7(9)11-8(10)6-4-2;;/h3-6H2,1-2H3;;/q;+1;-1
InChIKeyIYAXYHSGLHVMJB-UHFFFAOYSA-N
XLogP-1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutanoyl butanedioate
CID 88643975
3-aminopropanoyl butanoate
CID 175598137
butanoyl 4-amino-4-oxobutanoate
CID 154449592
sodium;hydride;octanoyl octadecanoate
CID 173299765
CID 173079195
CID 173079195
butanoyl 4-butanoyloxybutanoate
CID 88605153
butanoyl 5-oxohexanoate;zirconium
CID 89414509
butanoyl butanoate;1-chloropentane
CID 174886671
dipropanoyl butanedioate
CID 146216618
CID 171374935
CID 171374935
dipentanoyl hexanedioate
CID 174373362
potassium;butaneperoxoic acid;hydride
CID 174203200

Frequently Asked Questions

What is the IUPAC name of sodium;butanoyl butanoate;hydride?
The IUPAC name of sodium;butanoyl butanoate;hydride (CID 173362700) is sodium;butanoyl butanoate;hydride.
What is the SMILES notation for sodium;butanoyl butanoate;hydride?
The canonical SMILES for sodium;butanoyl butanoate;hydride is CCCC(=O)OC(=O)CCC.[H-].[Na+].
What is the InChIKey of sodium;butanoyl butanoate;hydride?
The InChIKey is IYAXYHSGLHVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.Na.H/c1-3-5-7(9)11-8(10)6-4-2;;/h3-6H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;butanoyl butanoate;hydride?
sodium;butanoyl butanoate;hydride has a molecular weight of 182.19 g/mol, XLogP of -1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butanoyl butanoate;hydride is sourced from PubChem (CID 173362700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).