4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid

C13H16O5 — CID 117383557

IUPAC4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
SMILESCOc1c(C=O)ccc(CCCC(=O)O)c1OC
InChIInChI=1S/C13H16O5/c1-17-12-9(4-3-5-11(15)16)6-7-10(8-14)13(12)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyHYWFXIZOBYFKKX-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.92
Rot. Bonds7

About 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid

4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid (PubChem CID 117383557) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
PubChem CID117383557
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
SMILESCOc1c(C=O)ccc(CCCC(=O)O)c1OC
InChIInChI=1S/C13H16O5/c1-17-12-9(4-3-5-11(15)16)6-7-10(8-14)13(12)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyHYWFXIZOBYFKKX-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.92
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

4-(2-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298510
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid
CID 117379292
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
CID 117315287
3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117385433

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid?
The IUPAC name of 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid (CID 117383557) is 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid is COc1c(C=O)ccc(CCCC(=O)O)c1OC.
What is the InChIKey of 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid?
The InChIKey is HYWFXIZOBYFKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-17-12-9(4-3-5-11(15)16)6-7-10(8-14)13(12)18-2/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid?
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 117383557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).