4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid

C12H14O5 — CID 117348701

IUPAC4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
SMILESCOc1ccc2c(c1CCCC(=O)O)OCO2
InChIInChI=1S/C12H14O5/c1-15-9-5-6-10-12(17-7-16-10)8(9)3-2-4-11(13)14/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyBESLCLCZJBHBHJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.83
Rot. Bonds5

About 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid

4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid (PubChem CID 117348701) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
PubChem CID117348701
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
SMILESCOc1ccc2c(c1CCCC(=O)O)OCO2
InChIInChI=1S/C12H14O5/c1-15-9-5-6-10-12(17-7-16-10)8(9)3-2-4-11(13)14/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyBESLCLCZJBHBHJ-UHFFFAOYSA-N
XLogP1.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-[2-methoxy-6-(methoxymethyl)phenyl]butanoic acid
CID 115006348
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid?
The IUPAC name of 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid (CID 117348701) is 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid.
What is the SMILES notation for 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid?
The canonical SMILES for 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid is COc1ccc2c(c1CCCC(=O)O)OCO2.
What is the InChIKey of 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid?
The InChIKey is BESLCLCZJBHBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-9-5-6-10-12(17-7-16-10)8(9)3-2-4-11(13)14/h5-6H,2-4,7H2,1H3,(H,13,14).
What are the key properties of 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid?
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid is sourced from PubChem (CID 117348701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).