1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one

C20H20O5 — CID 14583727

IUPAC1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
SMILESCC(Cc1ccc2c(c1)OCO2)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3
InChIKeyCQXBMXDDWLNDQB-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.84
Rot. Bonds5

About 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one

1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one (PubChem CID 14583727) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
PubChem CID14583727
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
SMILESCC(Cc1ccc2c(c1)OCO2)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3
InChIKeyCQXBMXDDWLNDQB-UHFFFAOYSA-N
XLogP3.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one (CID 14583727) is 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one is CC(Cc1ccc2c(c1)OCO2)C(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one?
The InChIKey is CQXBMXDDWLNDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3.
What are the key properties of 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one?
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one has a molecular weight of 340.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 14583727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).