methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate

C13H16O4 — CID 142132815

IUPACmethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
SMILESCOC(=O)C1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C13H16O4/c1-13(12(14)15-2)8-16-11(17-9-13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyWNXMYQWBMXQPPQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.91
Rot. Bonds2

About methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate

methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate (PubChem CID 142132815) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
PubChem CID142132815
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
SMILESCOC(=O)C1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C13H16O4/c1-13(12(14)15-2)8-16-11(17-9-13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyWNXMYQWBMXQPPQ-UHFFFAOYSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The IUPAC name of methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate (CID 142132815) is methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate is COC(=O)C1(C)COC(c2ccccc2)OC1.
What is the InChIKey of methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The InChIKey is WNXMYQWBMXQPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(12(14)15-2)8-16-11(17-9-13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 142132815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).