4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid

C13H14O5 — CID 117378445

IUPAC4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
SMILESO=Cc1ccc(CCCC(=O)O)c2c1OCCO2
InChIInChI=1S/C13H14O5/c14-8-10-5-4-9(2-1-3-11(15)16)12-13(10)18-7-6-17-12/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyGDKNWLGAOLILIH-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.68
Rot. Bonds5

About 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid

4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid (PubChem CID 117378445) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
PubChem CID117378445
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
SMILESO=Cc1ccc(CCCC(=O)O)c2c1OCCO2
InChIInChI=1S/C13H14O5/c14-8-10-5-4-9(2-1-3-11(15)16)12-13(10)18-7-6-17-12/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyGDKNWLGAOLILIH-UHFFFAOYSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117410428

Frequently Asked Questions

What is the IUPAC name of 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid?
The IUPAC name of 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid (CID 117378445) is 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid.
What is the SMILES notation for 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid?
The canonical SMILES for 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid is O=Cc1ccc(CCCC(=O)O)c2c1OCCO2.
What is the InChIKey of 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid?
The InChIKey is GDKNWLGAOLILIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-8-10-5-4-9(2-1-3-11(15)16)12-13(10)18-7-6-17-12/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid?
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid is sourced from PubChem (CID 117378445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).