1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one

C14H18O4 — CID 116746759

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O4/c1-4-14(2,16-3)13(15)10-5-6-11-12(9-10)18-8-7-17-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyOBLFHYUJTSYQBB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.46
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one (PubChem CID 116746759) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one
PubChem CID116746759
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O4/c1-4-14(2,16-3)13(15)10-5-6-11-12(9-10)18-8-7-17-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyOBLFHYUJTSYQBB-UHFFFAOYSA-N
XLogP2.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one
CID 116747641
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)-3-methoxypropan-1-one
CID 62789419
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one (CID 116746759) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one is CCC(C)(OC)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one?
The InChIKey is OBLFHYUJTSYQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-14(2,16-3)13(15)10-5-6-11-12(9-10)18-8-7-17-11/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one has a molecular weight of 250.29 g/mol, XLogP of 2.46, 4 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-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116746759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).