sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

C10H15NaO4 — CID 102339796

IUPACsodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCCCCC1=C([O-])OC(C)(C)OC1=O.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12;/h11H,4-6H2,1-3H3;/q;+1/p-1
InChIKeyVNKJIMARKGSUQX-UHFFFAOYSA-M
MW222.22 g/mol
LogP-1.94
Rot. Bonds3

About sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (PubChem CID 102339796) has the molecular formula C10H15NaO4 and a molecular weight of 222.22 g/mol. Its IUPAC name is sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Namesodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
PubChem CID102339796
Molecular FormulaC10H15NaO4
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Namesodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCCCCC1=C([O-])OC(C)(C)OC1=O.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12;/h11H,4-6H2,1-3H3;/q;+1/p-1
InChIKeyVNKJIMARKGSUQX-UHFFFAOYSA-M
XLogP-1.94
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (CID 102339796) is sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is CCCCC1=C([O-])OC(C)(C)OC1=O.[Na+].
What is the InChIKey of sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The InChIKey is VNKJIMARKGSUQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4.Na/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12;/h11H,4-6H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate has a molecular weight of 222.22 g/mol, XLogP of -1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-butyl-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 102339796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).