ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate

C15H18O4 — CID 91748647

IUPACethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate
SMILESCCOC(=O)C1OCCOC1/C=C/c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-17-15(16)14-13(18-10-11-19-14)9-8-12-6-4-3-5-7-12/h3-9,13-14H,2,10-11H2,1H3/b9-8+
InChIKeyOEYIYHOTRRKBSS-CMDGGOBGSA-N
MW262.31 g/mol
LogP2.05
Rot. Bonds4

About ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate

ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate (PubChem CID 91748647) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate
PubChem CID91748647
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate
SMILESCCOC(=O)C1OCCOC1/C=C/c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-17-15(16)14-13(18-10-11-19-14)9-8-12-6-4-3-5-7-12/h3-9,13-14H,2,10-11H2,1H3/b9-8+
InChIKeyOEYIYHOTRRKBSS-CMDGGOBGSA-N
XLogP2.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate?
The IUPAC name of ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate (CID 91748647) is ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate?
The canonical SMILES for ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate is CCOC(=O)C1OCCOC1/C=C/c1ccccc1.
What is the InChIKey of ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate?
The InChIKey is OEYIYHOTRRKBSS-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-17-15(16)14-13(18-10-11-19-14)9-8-12-6-4-3-5-7-12/h3-9,13-14H,2,10-11H2,1H3/b9-8+.
What are the key properties of ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate?
ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 91748647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).