2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid

C12H12O5 — CID 134657170

IUPAC2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid
SMILESCCC(=O)c1c(C=O)cccc1C(O)C(=O)O
InChIInChI=1S/C12H12O5/c1-2-9(14)10-7(6-13)4-3-5-8(10)11(15)12(16)17/h3-6,11,15H,2H2,1H3,(H,16,17)
InChIKeyCFJSZHYRNIHLLT-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.21
Rot. Bonds5

About 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid

2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid (PubChem CID 134657170) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid
PubChem CID134657170
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid
SMILESCCC(=O)c1c(C=O)cccc1C(O)C(=O)O
InChIInChI=1S/C12H12O5/c1-2-9(14)10-7(6-13)4-3-5-8(10)11(15)12(16)17/h3-6,11,15H,2H2,1H3,(H,16,17)
InChIKeyCFJSZHYRNIHLLT-UHFFFAOYSA-N
XLogP1.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
CID 119019109
2-(2-chloro-3-propanoylphenyl)-2-hydroxyacetic acid
CID 118991203
2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
CID 118808534
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881
2-(2-ethoxy-3-formylphenyl)propanoic acid
CID 134658416
2-(1-hydroxypropyl)benzaldehyde
CID 22057055
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-(2-hydroxypropanoyl)-3-iodobenzaldehyde
CID 90214300
2-hydroxy-3-[(1R)-1-phenylpropyl]benzaldehyde
CID 12066885
2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656868
2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134655912

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid (CID 134657170) is 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid is CCC(=O)c1c(C=O)cccc1C(O)C(=O)O.
What is the InChIKey of 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid?
The InChIKey is CFJSZHYRNIHLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-2-9(14)10-7(6-13)4-3-5-8(10)11(15)12(16)17/h3-6,11,15H,2H2,1H3,(H,16,17).
What are the key properties of 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid?
2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid has a molecular weight of 236.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 134657170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).