5-(1,3-benzodioxol-5-yl)pentanoic acid

C12H14O4 — CID 5321853

IUPAC5-(1,3-benzodioxol-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)
InChIKeyVSLFLWQBWGEPBW-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.21
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)pentanoic acid

5-(1,3-benzodioxol-5-yl)pentanoic acid (PubChem CID 5321853) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)pentanoic acid
PubChem CID5321853
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5-(1,3-benzodioxol-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)
InChIKeyVSLFLWQBWGEPBW-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(1,3-benzodioxol-5-yl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)pentanoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)pentanoic acid (CID 5321853) is 5-(1,3-benzodioxol-5-yl)pentanoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)pentanoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)pentanoic acid is O=C(O)CCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)pentanoic acid?
The InChIKey is VSLFLWQBWGEPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14).
What are the key properties of 5-(1,3-benzodioxol-5-yl)pentanoic acid?
5-(1,3-benzodioxol-5-yl)pentanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)pentanoic acid is sourced from PubChem (CID 5321853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).