(5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H18O6 — CID 2103114

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)C1=COCCO1
InChIInChI=1S/C16H18O6/c1-3-20-14-5-4-12(11(2)17)8-13(14)9-22-16(18)15-10-19-6-7-21-15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyXGTKQZBXEACZSX-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.22
Rot. Bonds6

About (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

(5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2103114) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2103114
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)C1=COCCO1
InChIInChI=1S/C16H18O6/c1-3-20-14-5-4-12(11(2)17)8-13(14)9-22-16(18)15-10-19-6-7-21-15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyXGTKQZBXEACZSX-UHFFFAOYSA-N
XLogP2.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2103114) is (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate is CCOc1ccc(C(C)=O)cc1COC(=O)C1=COCCO1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is XGTKQZBXEACZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-3-20-14-5-4-12(11(2)17)8-13(14)9-22-16(18)15-10-19-6-7-21-15/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
(5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2103114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).