2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid

C12H15ClO3 — CID 118814212

IUPAC2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
SMILESCc1ccc(C(O)C(=O)O)c(CCCCl)c1
InChIInChI=1S/C12H15ClO3/c1-8-4-5-10(11(14)12(15)16)9(7-8)3-2-6-13/h4-5,7,11,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyHYQGNSPAVUHAGL-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.28
Rot. Bonds5

About 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid

2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid (PubChem CID 118814212) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
PubChem CID118814212
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
SMILESCc1ccc(C(O)C(=O)O)c(CCCCl)c1
InChIInChI=1S/C12H15ClO3/c1-8-4-5-10(11(14)12(15)16)9(7-8)3-2-6-13/h4-5,7,11,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyHYQGNSPAVUHAGL-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[4-amino-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 118812332
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656204
2-[2-(3-chloropropyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118836580
2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657979
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118825421
2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679
ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate
CID 134631766

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid (CID 118814212) is 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid is Cc1ccc(C(O)C(=O)O)c(CCCCl)c1.
What is the InChIKey of 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid?
The InChIKey is HYQGNSPAVUHAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-8-4-5-10(11(14)12(15)16)9(7-8)3-2-6-13/h4-5,7,11,14H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid has a molecular weight of 242.70 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118814212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).