2-(1,3-benzodioxol-4-yloxy)butanoic acid

C11H12O5 — CID 151190632

IUPAC2-(1,3-benzodioxol-4-yloxy)butanoic acid
SMILESCCC(Oc1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C11H12O5/c1-2-7(11(12)13)16-9-5-3-4-8-10(9)15-6-14-8/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyNGFXXFXDOSLBEF-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.66
Rot. Bonds4

About 2-(1,3-benzodioxol-4-yloxy)butanoic acid

2-(1,3-benzodioxol-4-yloxy)butanoic acid (PubChem CID 151190632) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yloxy)butanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yloxy)butanoic acid
PubChem CID151190632
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-(1,3-benzodioxol-4-yloxy)butanoic acid
SMILESCCC(Oc1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C11H12O5/c1-2-7(11(12)13)16-9-5-3-4-8-10(9)15-6-14-8/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyNGFXXFXDOSLBEF-UHFFFAOYSA-N
XLogP1.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-4-yl 2-iodobutanoate
CID 137452845
2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 64661992
4-(2-butan-2-yloxyethoxy)-1,3-benzodioxole
CID 22974648
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
CID 154745228
2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
CID 78996826
2-[2-(2-aminoethyl)-6-ethoxyphenoxy]butanoic acid
CID 64660569
4-phenylmethoxy-1,3-benzodioxole
CID 14180566

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yloxy)butanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-4-yloxy)butanoic acid (CID 151190632) is 2-(1,3-benzodioxol-4-yloxy)butanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yloxy)butanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-4-yloxy)butanoic acid is CCC(Oc1cccc2c1OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-4-yloxy)butanoic acid?
The InChIKey is NGFXXFXDOSLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-7(11(12)13)16-9-5-3-4-8-10(9)15-6-14-8/h3-5,7H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-(1,3-benzodioxol-4-yloxy)butanoic acid?
2-(1,3-benzodioxol-4-yloxy)butanoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yloxy)butanoic acid is sourced from PubChem (CID 151190632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).