2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid

C12H13ClO4 — CID 118808534

IUPAC2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
SMILESO=Cc1cccc(C(O)C(=O)O)c1CCCCl
InChIInChI=1S/C12H13ClO4/c13-6-2-5-9-8(7-14)3-1-4-10(9)11(15)12(16)17/h1,3-4,7,11,15H,2,5-6H2,(H,16,17)
InChIKeyYSCOLTLHDVZUQL-UHFFFAOYSA-N
MW256.68 g/mol
LogP1.79
Rot. Bonds6

About 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid

2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid (PubChem CID 118808534) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
PubChem CID118808534
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
SMILESO=Cc1cccc(C(O)C(=O)O)c1CCCCl
InChIInChI=1S/C12H13ClO4/c13-6-2-5-9-8(7-14)3-1-4-10(9)11(15)12(16)17/h1,3-4,7,11,15H,2,5-6H2,(H,16,17)
InChIKeyYSCOLTLHDVZUQL-UHFFFAOYSA-N
XLogP1.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid
CID 134657421
2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118825421
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid
CID 134657170
2-[4-amino-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 118812332
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
1-chloropentane;2-hydroxy-2-(2-methylphenyl)acetic acid
CID 174551173
3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde
CID 118809362
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid (CID 118808534) is 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid is O=Cc1cccc(C(O)C(=O)O)c1CCCCl.
What is the InChIKey of 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid?
The InChIKey is YSCOLTLHDVZUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c13-6-2-5-9-8(7-14)3-1-4-10(9)11(15)12(16)17/h1,3-4,7,11,15H,2,5-6H2,(H,16,17).
What are the key properties of 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid has a molecular weight of 256.68 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118808534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).