3-(1,3-benzodioxol-5-yl)butanoic acid

C11H12O4 — CID 43211318

IUPAC3-(1,3-benzodioxol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(4-11(12)13)8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13)
InChIKeyFVUFJLPORDLVTB-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.99
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)butanoic acid

3-(1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 43211318) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)butanoic acid
PubChem CID43211318
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(1,3-benzodioxol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(4-11(12)13)8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13)
InChIKeyFVUFJLPORDLVTB-UHFFFAOYSA-N
XLogP1.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid
CID 82543122
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)butanoic acid (CID 43211318) is 3-(1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)butanoic acid is CC(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is FVUFJLPORDLVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(4-11(12)13)8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13).
What are the key properties of 3-(1,3-benzodioxol-5-yl)butanoic acid?
3-(1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 43211318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).