3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid

C13H16O5 — CID 117383587

IUPAC3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc2c1OCO2
InChIInChI=1S/C13H16O5/c1-13(2,6-11(14)15)8-4-9(16-3)12-10(5-8)17-7-18-12/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyLJHMOLIMYVSOSL-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.18
Rot. Bonds4

About 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid

3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (PubChem CID 117383587) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
PubChem CID117383587
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc2c1OCO2
InChIInChI=1S/C13H16O5/c1-13(2,6-11(14)15)8-4-9(16-3)12-10(5-8)17-7-18-12/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyLJHMOLIMYVSOSL-UHFFFAOYSA-N
XLogP2.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117348759
3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117415325
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
CID 117497886
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117424550
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (CID 117383587) is 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)cc2c1OCO2.
What is the InChIKey of 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The InChIKey is LJHMOLIMYVSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(2,6-11(14)15)8-4-9(16-3)12-10(5-8)17-7-18-12/h4-5H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117383587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).