sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate

C8H9NaO4 — CID 20645592

IUPACsodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate
SMILESCC(=O)C1=C([O-])C(C)(C)OC1=O.[Na+]
InChIInChI=1S/C8H10O4.Na/c1-4(9)5-6(10)8(2,3)12-7(5)11;/h10H,1-3H3;/q;+1/p-1
InChIKeyCGRVYBFDGQZPHR-UHFFFAOYSA-M
MW192.15 g/mol
LogP-3.47
Rot. Bonds1

About sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate

sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate (PubChem CID 20645592) has the molecular formula C8H9NaO4 and a molecular weight of 192.15 g/mol. Its IUPAC name is sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate.

Molecular Properties

Compound Namesodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate
PubChem CID20645592
Molecular FormulaC8H9NaO4
Molecular Weight192.15 g/mol
Exact Mass192.04
IUPAC Namesodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate
SMILESCC(=O)C1=C([O-])C(C)(C)OC1=O.[Na+]
InChIInChI=1S/C8H10O4.Na/c1-4(9)5-6(10)8(2,3)12-7(5)11;/h10H,1-3H3;/q;+1/p-1
InChIKeyCGRVYBFDGQZPHR-UHFFFAOYSA-M
XLogP-3.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 5-3.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2(5H)-Furanone, 3-acetyl-4,5,5-trimethyl-
CID 919809
3-Acetyl-5-(methoxymethyl)-4,5-dimethylfuran-2-one
CID 15358233
3-Acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one
CID 134907793
3-Acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one
CID 134975814
3-Acetyl-5,5-dimethylfuran-2(5H)-one
CID 328056
3-Acetyl-4-methoxy-5,5-dimethylfuran-2-one
CID 13032271
ethyl (E)-2-acetyl-3-methoxybut-2-enoate
CID 20619425
ethyl (Z)-2-acetyl-3-methoxybut-2-enoate
CID 59083777
sodium 4-acetyl-5-oxo-2H-furan-3-olate
CID 59420206
potassium 4-acetyl-5-oxo-2H-furan-3-olate
CID 59420208
Ethyl 2-acetyl-3-methoxybut-2-enoate
CID 71367260
Tert-butyl 2-acetyl-3-hydroxybut-2-enoate
CID 76179851

Frequently Asked Questions

What is the IUPAC name of sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate?
The IUPAC name of sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate (CID 20645592) is sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate.
What is the SMILES notation for sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate?
The canonical SMILES for sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate is CC(=O)C1=C([O-])C(C)(C)OC1=O.[Na+].
What is the InChIKey of sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate?
The InChIKey is CGRVYBFDGQZPHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4.Na/c1-4(9)5-6(10)8(2,3)12-7(5)11;/h10H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate?
sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate has a molecular weight of 192.15 g/mol, XLogP of -3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate is sourced from PubChem (CID 20645592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).