[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H20O5 — CID 24687804

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)C2=COCCO2)cc1C
InChIInChI=1S/C17H20O5/c1-10-7-12(3)14(8-11(10)2)16(18)13(4)22-17(19)15-9-20-5-6-21-15/h7-9,13H,5-6H2,1-4H3
InChIKeyYZPQYHQKPKCDOZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.61
Rot. Bonds4

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 24687804) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID24687804
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)C2=COCCO2)cc1C
InChIInChI=1S/C17H20O5/c1-10-7-12(3)14(8-11(10)2)16(18)13(4)22-17(19)15-9-20-5-6-21-15/h7-9,13H,5-6H2,1-4H3
InChIKeyYZPQYHQKPKCDOZ-UHFFFAOYSA-N
XLogP2.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 24687804) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1cc(C)c(C(=O)C(C)OC(=O)C2=COCCO2)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is YZPQYHQKPKCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-10-7-12(3)14(8-11(10)2)16(18)13(4)22-17(19)15-9-20-5-6-21-15/h7-9,13H,5-6H2,1-4H3.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 24687804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).