ethyl 3-phenyl-1,4-dioxane-2-carboxylate

C13H16O4 — CID 12617505

IUPACethyl 3-phenyl-1,4-dioxane-2-carboxylate
SMILESCCOC(=O)C1OCCOC1c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyAZBRMQHBGBXAAL-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.71
Rot. Bonds3

About ethyl 3-phenyl-1,4-dioxane-2-carboxylate

ethyl 3-phenyl-1,4-dioxane-2-carboxylate (PubChem CID 12617505) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-phenyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1,4-dioxane-2-carboxylate
PubChem CID12617505
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 3-phenyl-1,4-dioxane-2-carboxylate
SMILESCCOC(=O)C1OCCOC1c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyAZBRMQHBGBXAAL-UHFFFAOYSA-N
XLogP1.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-1,4-dioxane-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-1,4-dioxane-2-carboxylate (CID 12617505) is ethyl 3-phenyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1,4-dioxane-2-carboxylate is CCOC(=O)C1OCCOC1c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-1,4-dioxane-2-carboxylate?
The InChIKey is AZBRMQHBGBXAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3.
What are the key properties of ethyl 3-phenyl-1,4-dioxane-2-carboxylate?
ethyl 3-phenyl-1,4-dioxane-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 12617505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).