5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid

C12H14O4 — CID 704798

IUPAC5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)O)COC(c2ccccc2)OC1
InChIInChI=1S/C12H14O4/c1-12(11(13)14)7-15-10(16-8-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
InChIKeyWDSCTZOPHREENN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.82
Rot. Bonds2

About 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid

5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid (PubChem CID 704798) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
PubChem CID704798
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)O)COC(c2ccccc2)OC1
InChIInChI=1S/C12H14O4/c1-12(11(13)14)7-15-10(16-8-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
InChIKeyWDSCTZOPHREENN-UHFFFAOYSA-N
XLogP1.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid (CID 704798) is 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid is CC1(C(=O)O)COC(c2ccccc2)OC1.
What is the InChIKey of 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid?
The InChIKey is WDSCTZOPHREENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(11(13)14)7-15-10(16-8-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14).
What are the key properties of 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid?
5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 704798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).