2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one

C14H18O3 — CID 166897939

IUPAC2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one
SMILESCCC(C)C(=O)C1COc2cc(C)ccc2O1
InChIInChI=1S/C14H18O3/c1-4-10(3)14(15)13-8-16-12-7-9(2)5-6-11(12)17-13/h5-7,10,13H,4,8H2,1-3H3
InChIKeyUCNSUEIXDUYHKI-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.75
Rot. Bonds3

About 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one

2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one (PubChem CID 166897939) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one
PubChem CID166897939
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one
SMILESCCC(C)C(=O)C1COc2cc(C)ccc2O1
InChIInChI=1S/C14H18O3/c1-4-10(3)14(15)13-8-16-12-7-9(2)5-6-11(12)17-13/h5-7,10,13H,4,8H2,1-3H3
InChIKeyUCNSUEIXDUYHKI-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 11010912
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7814973
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117201770
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one
CID 165451462
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
2-(2-bromoethyl)-6-methyl-2,3-dihydro-1,4-benzodioxine
CID 20522114
3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one
CID 165456674
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate
CID 66339440
2,3-dihydro-1,4-benzodioxin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 65351066

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one?
The IUPAC name of 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one (CID 166897939) is 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one?
The canonical SMILES for 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one is CCC(C)C(=O)C1COc2cc(C)ccc2O1.
What is the InChIKey of 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one?
The InChIKey is UCNSUEIXDUYHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-10(3)14(15)13-8-16-12-7-9(2)5-6-11(12)17-13/h5-7,10,13H,4,8H2,1-3H3.
What are the key properties of 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one?
2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one is sourced from PubChem (CID 166897939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).