3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid

C13H16O5 — CID 117383604

IUPAC3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
SMILESCOc1cc2c(cc1CC(C)C(=O)O)OCOC2
InChIInChI=1S/C13H16O5/c1-8(13(14)15)3-9-4-12-10(5-11(9)16-2)6-17-7-18-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyKJCWLAYMKZIFLS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.82
Rot. Bonds4

About 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid

3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid (PubChem CID 117383604) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
PubChem CID117383604
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
SMILESCOc1cc2c(cc1CC(C)C(=O)O)OCOC2
InChIInChI=1S/C13H16O5/c1-8(13(14)15)3-9-4-12-10(5-11(9)16-2)6-17-7-18-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyKJCWLAYMKZIFLS-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methoxy-4H-1,3-benzodioxin-7-yl)propan-2-ol
CID 117321804
2-(6-methoxy-4H-1,3-benzodioxin-7-yl)ethanol
CID 117300099
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385437
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
O-[2-(6-methoxy-4H-1,3-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117323140
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid (CID 117383604) is 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid is COc1cc2c(cc1CC(C)C(=O)O)OCOC2.
What is the InChIKey of 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid?
The InChIKey is KJCWLAYMKZIFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(13(14)15)3-9-4-12-10(5-11(9)16-2)6-17-7-18-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid?
3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117383604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).