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

C12H14O5 — CID 117348759

IUPAC3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(O)c2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-12(2,5-10(14)15)7-3-8(13)11-9(4-7)16-6-17-11/h3-4,13H,5-6H2,1-2H3,(H,14,15)
InChIKeyISEURTHZURRCGE-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.87
Rot. Bonds3

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

3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (PubChem CID 117348759) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
PubChem CID117348759
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(O)c2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-12(2,5-10(14)15)7-3-8(13)11-9(4-7)16-6-17-11/h3-4,13H,5-6H2,1-2H3,(H,14,15)
InChIKeyISEURTHZURRCGE-UHFFFAOYSA-N
XLogP1.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
CID 117497886
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82049199
3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
CID 82049533
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
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-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (CID 117348759) is 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(O)c2c(c1)OCO2.
What is the InChIKey of 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The InChIKey is ISEURTHZURRCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-12(2,5-10(14)15)7-3-8(13)11-9(4-7)16-6-17-11/h3-4,13H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117348759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).