3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione

C14H16O5 — CID 71242586

IUPAC3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
SMILESCCC1OC(=O)C(COCc2ccccc2)OC1=O
InChIInChI=1S/C14H16O5/c1-2-11-13(15)19-12(14(16)18-11)9-17-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyUPQFGDKAJATWLU-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.45
Rot. Bonds5

About 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione

3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione (PubChem CID 71242586) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
PubChem CID71242586
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
SMILESCCC1OC(=O)C(COCc2ccccc2)OC1=O
InChIInChI=1S/C14H16O5/c1-2-11-13(15)19-12(14(16)18-11)9-17-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyUPQFGDKAJATWLU-UHFFFAOYSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(4S,5S)-5-ethyl-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11791160
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10593258
(3R,4S,5S)-3-benzyl-5-(phenylmethoxymethyl)-4-trimethylsilyloxolan-2-one
CID 12020935

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione (CID 71242586) is 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione is CCC1OC(=O)C(COCc2ccccc2)OC1=O.
What is the InChIKey of 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
The InChIKey is UPQFGDKAJATWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-11-13(15)19-12(14(16)18-11)9-17-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3.
What are the key properties of 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione?
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione has a molecular weight of 264.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 71242586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).