2-(2,2-dimethylpropanoyl)furan-3-one

C9H12O3 — CID 141165299

IUPAC2-(2,2-dimethylpropanoyl)furan-3-one
SMILESCC(C)(C)C(=O)C1OC=CC1=O
InChIInChI=1S/C9H12O3/c1-9(2,3)8(11)7-6(10)4-5-12-7/h4-5,7H,1-3H3
InChIKeyBRAGLYRLRLZQFS-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About 2-(2,2-dimethylpropanoyl)furan-3-one

2-(2,2-dimethylpropanoyl)furan-3-one (PubChem CID 141165299) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)furan-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)furan-3-one
PubChem CID141165299
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(2,2-dimethylpropanoyl)furan-3-one
SMILESCC(C)(C)C(=O)C1OC=CC1=O
InChIInChI=1S/C9H12O3/c1-9(2,3)8(11)7-6(10)4-5-12-7/h4-5,7H,1-3H3
InChIKeyBRAGLYRLRLZQFS-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
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

2-Methyl-2-propylfuran-3-one
CID 134497670
2-Propylfuran-3-one
CID 139707456
2-(2-Methylpropyl)furan-3-one
CID 139707457
2-Methyl-2-(2-methylprop-2-enyl)furan-3-one
CID 140287324
2-Tert-butylfuran-3-one
CID 144798087
1-(3-Tert-butyl-2,3-dihydrofuran-2-yl)ethanone
CID 12501911
2-But-3-enyl-2-methylfuran-3-one
CID 86214870

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)furan-3-one?
The IUPAC name of 2-(2,2-dimethylpropanoyl)furan-3-one (CID 141165299) is 2-(2,2-dimethylpropanoyl)furan-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)furan-3-one?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)furan-3-one is CC(C)(C)C(=O)C1OC=CC1=O.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)furan-3-one?
The InChIKey is BRAGLYRLRLZQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2,3)8(11)7-6(10)4-5-12-7/h4-5,7H,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)furan-3-one?
2-(2,2-dimethylpropanoyl)furan-3-one has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)furan-3-one is sourced from PubChem (CID 141165299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).