3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal

C11H11FO4 — CID 117324907

IUPAC3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
SMILESCC(CC=O)c1c(O)c(F)cc2c1OCO2
InChIInChI=1S/C11H11FO4/c1-6(2-3-13)9-10(14)7(12)4-8-11(9)16-5-15-8/h3-4,6,14H,2,5H2,1H3
InChIKeyDWBBSVGKLIBOAK-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.95
Rot. Bonds3

About 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal

3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal (PubChem CID 117324907) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal.

Molecular Properties

Compound Name3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
PubChem CID117324907
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
SMILESCC(CC=O)c1c(O)c(F)cc2c1OCO2
InChIInChI=1S/C11H11FO4/c1-6(2-3-13)9-10(14)7(12)4-8-11(9)16-5-15-8/h3-4,6,14H,2,5H2,1H3
InChIKeyDWBBSVGKLIBOAK-UHFFFAOYSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.95
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-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
CID 117447250
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal?
The IUPAC name of 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal (CID 117324907) is 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal.
What is the SMILES notation for 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal?
The canonical SMILES for 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal is CC(CC=O)c1c(O)c(F)cc2c1OCO2.
What is the InChIKey of 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal?
The InChIKey is DWBBSVGKLIBOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-6(2-3-13)9-10(14)7(12)4-8-11(9)16-5-15-8/h3-4,6,14H,2,5H2,1H3.
What are the key properties of 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal?
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal has a molecular weight of 226.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal is sourced from PubChem (CID 117324907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).