2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid

C13H16O5 — CID 131871962

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
SMILESCCC(C)(OCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16O5/c1-3-13(2,12(14)15)18-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyUWXURDKWPOZDMJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.19
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid

2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid (PubChem CID 131871962) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
PubChem CID131871962
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
SMILESCCC(C)(OCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16O5/c1-3-13(2,12(14)15)18-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyUWXURDKWPOZDMJ-UHFFFAOYSA-N
XLogP2.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
5-(trityloxymethyl)-1,3-benzodioxole
CID 86212660
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
CID 171715619

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid (CID 131871962) is 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid is CCC(C)(OCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid?
The InChIKey is UWXURDKWPOZDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-13(2,12(14)15)18-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid?
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid is sourced from PubChem (CID 131871962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).