2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one

C10H14O4 — CID 134846449

IUPAC2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one
SMILESCC(=O)C(C)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O4/c1-6(7(2)11)8-5-9(12)14-10(3,4)13-8/h5-6H,1-4H3
InChIKeyCCWHRWJIZXCNPY-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.40
Rot. Bonds2

About 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one

2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one (PubChem CID 134846449) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one
PubChem CID134846449
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one
SMILESCC(=O)C(C)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O4/c1-6(7(2)11)8-5-9(12)14-10(3,4)13-8/h5-6H,1-4H3
InChIKeyCCWHRWJIZXCNPY-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-6-(2-oxopropyl)-2,4-dihydro-1,3-dioxin-4-one
CID 14638420
2,2-Dimethyl-6-propyl-1,3-dioxin-4-one
CID 13352900
2,2-Dimethyl-6-(3-methyl-2-oxobutyl)-1,3-dioxin-4-one
CID 11206618
6-(3,3-Dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11264626
2,2-Dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
CID 71533903
2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966507
2,2-dimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966591
2,2-Dimethyl-6-propan-2-yl-1,3-dioxin-4-one
CID 13352901
3-(2,2-dimethyl-4-oxo-4H-1,3-dioxin-6-yl)-2-oxopropyl acetate
CID 22050786
6-(2-Cyclopropyl-2-oxoethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 59756036
2,2-dimethyl-6-[(E)-2-oxopent-3-enyl]-1,3-dioxin-4-one
CID 156810654
2,2-Dimethyl-6-(2-oxopentyl)-1,3-dioxin-4-one
CID 156810655

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one (CID 134846449) is 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one is CC(=O)C(C)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one?
The InChIKey is CCWHRWJIZXCNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(7(2)11)8-5-9(12)14-10(3,4)13-8/h5-6H,1-4H3.
What are the key properties of 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one has a molecular weight of 198.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one is sourced from PubChem (CID 134846449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).