3-(6-hydroxy-2,3-dimethoxyphenyl)butanal

C12H16O4 — CID 117321701

IUPAC3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
SMILESCOc1ccc(O)c(C(C)CC=O)c1OC
InChIInChI=1S/C12H16O4/c1-8(6-7-13)11-9(14)4-5-10(15-2)12(11)16-3/h4-5,7-8,14H,6H2,1-3H3
InChIKeyWTUZKEQBSWTAFF-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.10
Rot. Bonds5

About 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal

3-(6-hydroxy-2,3-dimethoxyphenyl)butanal (PubChem CID 117321701) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal.

Molecular Properties

Compound Name3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
PubChem CID117321701
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
SMILESCOc1ccc(O)c(C(C)CC=O)c1OC
InChIInChI=1S/C12H16O4/c1-8(6-7-13)11-9(14)4-5-10(15-2)12(11)16-3/h4-5,7-8,14H,6H2,1-3H3
InChIKeyWTUZKEQBSWTAFF-UHFFFAOYSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-(5-methoxy-1H-indol-4-yl)butanal
CID 117309270
2-(2-amino-1-hydroxyethyl)-3,4-dimethoxyphenol
CID 84679635
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
CID 117490422
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal?
The IUPAC name of 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal (CID 117321701) is 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal.
What is the SMILES notation for 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal?
The canonical SMILES for 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal is COc1ccc(O)c(C(C)CC=O)c1OC.
What is the InChIKey of 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal?
The InChIKey is WTUZKEQBSWTAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(6-7-13)11-9(14)4-5-10(15-2)12(11)16-3/h4-5,7-8,14H,6H2,1-3H3.
What are the key properties of 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal?
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal has a molecular weight of 224.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2,3-dimethoxyphenyl)butanal is sourced from PubChem (CID 117321701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).