1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one

C15H20O4 — CID 116747641

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one
SMILESCCC(CC)(OC)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H20O4/c1-4-15(5-2,17-3)14(16)11-6-7-12-13(10-11)19-9-8-18-12/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyUULLNBXGUVDOMT-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.85
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one (PubChem CID 116747641) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one
PubChem CID116747641
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one
SMILESCCC(CC)(OC)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H20O4/c1-4-15(5-2,17-3)14(16)11-6-7-12-13(10-11)19-9-8-18-12/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyUULLNBXGUVDOMT-UHFFFAOYSA-N
XLogP2.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one
CID 116746759
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one (CID 116747641) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one is CCC(CC)(OC)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one?
The InChIKey is UULLNBXGUVDOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-15(5-2,17-3)14(16)11-6-7-12-13(10-11)19-9-8-18-12/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one has a molecular weight of 264.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one is sourced from PubChem (CID 116747641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).