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

C13H16O5 — CID 83038249

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
SMILESCCCC(OCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-3-11(13(14)15)16-7-9-4-5-10-12(6-9)18-8-17-10/h4-6,11H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyMATGEJIXHCLKEE-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.19
Rot. Bonds6

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

2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid (PubChem CID 83038249) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
PubChem CID83038249
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
SMILESCCCC(OCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-3-11(13(14)15)16-7-9-4-5-10-12(6-9)18-8-17-10/h4-6,11H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyMATGEJIXHCLKEE-UHFFFAOYSA-N
XLogP2.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-[(4-bromophenyl)methoxy]pentanoic acid
CID 83037540
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
2-(1,3-benzodioxol-5-ylmethoxy)-N-propan-2-ylpentan-1-amine
CID 83044626
2-[(3-chlorophenyl)methoxy]pentanoic acid
CID 83038083
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
CID 55077500
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole
CID 65011161
4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445732

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid (CID 83038249) is 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid is CCCC(OCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid?
The InChIKey is MATGEJIXHCLKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-3-11(13(14)15)16-7-9-4-5-10-12(6-9)18-8-17-10/h4-6,11H,2-3,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid?
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.19, 6 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)pentanoic acid is sourced from PubChem (CID 83038249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).