3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one

C15H20O3 — CID 82498713

IUPAC3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
SMILESCc1cc2c(cc1C(=O)CC(C)(C)C)OCCO2
InChIInChI=1S/C15H20O3/c1-10-7-13-14(18-6-5-17-13)8-11(10)12(16)9-15(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyJMGZYTHPJPTLCQ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.39
Rot. Bonds2

About 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one

3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one (PubChem CID 82498713) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
PubChem CID82498713
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
SMILESCc1cc2c(cc1C(=O)CC(C)(C)C)OCCO2
InChIInChI=1S/C15H20O3/c1-10-7-13-14(18-6-5-17-13)8-11(10)12(16)9-15(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyJMGZYTHPJPTLCQ-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid
CID 95479033
3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 82481168
N-cyclopentyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763647
N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079
N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763643
(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116917377
[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116922745
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
CID 63833582
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one (CID 82498713) is 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one is Cc1cc2c(cc1C(=O)CC(C)(C)C)OCCO2.
What is the InChIKey of 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
The InChIKey is JMGZYTHPJPTLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-7-13-14(18-6-5-17-13)8-11(10)12(16)9-15(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one?
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one has a molecular weight of 248.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one is sourced from PubChem (CID 82498713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).