(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one

C11H12O4 — CID 6934005

IUPAC(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
SMILESCC(=O)[C@H](C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(12)8(2)15-9-3-4-10-11(5-9)14-6-13-10/h3-5,8H,6H2,1-2H3/t8-/m0/s1
InChIKeyBYIVAECGUIYOLC-QMMMGPOBSA-N
MW208.21 g/mol
LogP1.77
Rot. Bonds3

About (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one

(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one (PubChem CID 6934005) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
PubChem CID6934005
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
SMILESCC(=O)[C@H](C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(12)8(2)15-9-3-4-10-11(5-9)14-6-13-10/h3-5,8H,6H2,1-2H3/t8-/m0/s1
InChIKeyBYIVAECGUIYOLC-QMMMGPOBSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 43799201
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843
6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one
CID 62033452

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one (CID 6934005) is (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one is CC(=O)[C@H](C)Oc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one?
The InChIKey is BYIVAECGUIYOLC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(12)8(2)15-9-3-4-10-11(5-9)14-6-13-10/h3-5,8H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one?
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one is sourced from PubChem (CID 6934005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).