1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one

C15H20O3 — CID 82919719

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H20O3/c1-3-11(4-2)9-12(16)15-10-17-13-7-5-6-8-14(13)18-15/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyOYBWJEDSABQCCU-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.22
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one (PubChem CID 82919719) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
PubChem CID82919719
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H20O3/c1-3-11(4-2)9-12(16)15-10-17-13-7-5-6-8-14(13)18-15/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyOYBWJEDSABQCCU-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
2,3-dihydro-1,4-benzodioxin-3-yl-(5-ethylthiophen-2-yl)methanone
CID 43338852
N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63395897
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7814973

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one (CID 82919719) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one is CCC(CC)CC(=O)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one?
The InChIKey is OYBWJEDSABQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-11(4-2)9-12(16)15-10-17-13-7-5-6-8-14(13)18-15/h5-8,11,15H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one has a molecular weight of 248.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one is sourced from PubChem (CID 82919719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).