2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid

C12H13ClO3 — CID 131309760

IUPAC2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
SMILESCC(=O)C(Cl)c1ccc(C)c(CC(=O)O)c1
InChIInChI=1S/C12H13ClO3/c1-7-3-4-9(12(13)8(2)14)5-10(7)6-11(15)16/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyACPJFHAJPZLICU-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.49
Rot. Bonds4

About 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid

2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid (PubChem CID 131309760) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
PubChem CID131309760
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
SMILESCC(=O)C(Cl)c1ccc(C)c(CC(=O)O)c1
InChIInChI=1S/C12H13ClO3/c1-7-3-4-9(12(13)8(2)14)5-10(7)6-11(15)16/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyACPJFHAJPZLICU-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid (CID 131309760) is 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid is CC(=O)C(Cl)c1ccc(C)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid?
The InChIKey is ACPJFHAJPZLICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-7-3-4-9(12(13)8(2)14)5-10(7)6-11(15)16/h3-5,12H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid?
2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid has a molecular weight of 240.69 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid is sourced from PubChem (CID 131309760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).