5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H14O4 — CID 11075340

IUPAC5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C13H14O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyVOWHARGTWBHPKB-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.68
Rot. Bonds2

About 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione

5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 11075340) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID11075340
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C13H14O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyVOWHARGTWBHPKB-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 11075340) is 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VOWHARGTWBHPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 234.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11075340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).