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

C14H18O3 — CID 114873952

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O3/c1-3-10(2)8-12(15)11-4-5-13-14(9-11)17-7-6-16-13/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyRDQVTQLQQLWTRJ-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.08
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one (PubChem CID 114873952) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
PubChem CID114873952
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O3/c1-3-10(2)8-12(15)11-4-5-13-14(9-11)17-7-6-16-13/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyRDQVTQLQQLWTRJ-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
N-butan-2-yl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 121451464
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
CID 102594149
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide
CID 82122108
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one (CID 114873952) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one is CCC(C)CC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one?
The InChIKey is RDQVTQLQQLWTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-10(2)8-12(15)11-4-5-13-14(9-11)17-7-6-16-13/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one has a molecular weight of 234.29 g/mol, XLogP of 3.08, 4 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-6-yl)-3-methylpentan-1-one is sourced from PubChem (CID 114873952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).