3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal

C11H12O4 — CID 117297272

IUPAC3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
SMILESCC(CC=O)c1cc(O)c2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(2-3-12)8-4-9(13)11-10(5-8)14-6-15-11/h3-5,7,13H,2,6H2,1H3
InChIKeyVTKWOKFYOBDYIT-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.81
Rot. Bonds3

About 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal

3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal (PubChem CID 117297272) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal.

Molecular Properties

Compound Name3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
PubChem CID117297272
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
SMILESCC(CC=O)c1cc(O)c2c(c1)OCO2
InChIInChI=1S/C11H12O4/c1-7(2-3-12)8-4-9(13)11-10(5-8)14-6-15-11/h3-5,7,13H,2,6H2,1H3
InChIKeyVTKWOKFYOBDYIT-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.81
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

3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
CID 117450830
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
CID 117302560
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal?
The IUPAC name of 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal (CID 117297272) is 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal.
What is the SMILES notation for 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal?
The canonical SMILES for 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal is CC(CC=O)c1cc(O)c2c(c1)OCO2.
What is the InChIKey of 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal?
The InChIKey is VTKWOKFYOBDYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(2-3-12)8-4-9(13)11-10(5-8)14-6-15-11/h3-5,7,13H,2,6H2,1H3.
What are the key properties of 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal?
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal has a molecular weight of 208.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal is sourced from PubChem (CID 117297272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).