[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H18O5 — CID 3000208

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)C2=COCCO2)cc1C
InChIInChI=1S/C16H18O5/c1-10-4-5-13(8-11(10)2)15(17)12(3)21-16(18)14-9-19-6-7-20-14/h4-5,8-9,12H,6-7H2,1-3H3
InChIKeyLGXMPCBNFJEPSO-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.31
Rot. Bonds4

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 3000208) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID3000208
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)C2=COCCO2)cc1C
InChIInChI=1S/C16H18O5/c1-10-4-5-13(8-11(10)2)15(17)12(3)21-16(18)14-9-19-6-7-20-14/h4-5,8-9,12H,6-7H2,1-3H3
InChIKeyLGXMPCBNFJEPSO-UHFFFAOYSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 3000208) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)C2=COCCO2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is LGXMPCBNFJEPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-10-4-5-13(8-11(10)2)15(17)12(3)21-16(18)14-9-19-6-7-20-14/h4-5,8-9,12H,6-7H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 3000208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).