[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate

C11H14O6 — CID 22050786

IUPAC[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate
SMILESCC(=O)OCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O6/c1-7(12)15-6-8(13)4-9-5-10(14)17-11(2,3)16-9/h5H,4,6H2,1-3H3
InChIKeyRKLSSTBXGFAQGO-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.70
Rot. Bonds4

About [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate

[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate (PubChem CID 22050786) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate.

Molecular Properties

Compound Name[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate
PubChem CID22050786
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate
SMILESCC(=O)OCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O6/c1-7(12)15-6-8(13)4-9-5-10(14)17-11(2,3)16-9/h5H,4,6H2,1-3H3
InChIKeyRKLSSTBXGFAQGO-UHFFFAOYSA-N
XLogP0.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 57380037
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 56958793
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
CID 11265236
6-(2-cyclohexyl-2-oxoethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11459407
6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
CID 11506561
6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10421304
6-[(2R)-2-hydroxy-2-(3-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 102218337
(3-amino-2-oxopropyl) acetate
CID 22165502
6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 19096634
6-(2-hydroxy-3-phenylmethoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 15062403
(3-iodo-2-oxopropyl) acetate
CID 54597592

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate?
The IUPAC name of [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate (CID 22050786) is [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate.
What is the SMILES notation for [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate?
The canonical SMILES for [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate is CC(=O)OCC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate?
The InChIKey is RKLSSTBXGFAQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-7(12)15-6-8(13)4-9-5-10(14)17-11(2,3)16-9/h5H,4,6H2,1-3H3.
What are the key properties of [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate?
[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate has a molecular weight of 242.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate is sourced from PubChem (CID 22050786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).