2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid

C11H13ClO2 — CID 171022213

IUPAC2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid
SMILESCc1cc(CCl)cc(C)c1CC(=O)O
InChIInChI=1S/C11H13ClO2/c1-7-3-9(6-12)4-8(2)10(7)5-11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyPRTHFJBIDVHGRH-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid

2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid (PubChem CID 171022213) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid
PubChem CID171022213
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid
SMILESCc1cc(CCl)cc(C)c1CC(=O)O
InChIInChI=1S/C11H13ClO2/c1-7-3-9(6-12)4-8(2)10(7)5-11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyPRTHFJBIDVHGRH-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid?
The IUPAC name of 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid (CID 171022213) is 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid is Cc1cc(CCl)cc(C)c1CC(=O)O.
What is the InChIKey of 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid?
The InChIKey is PRTHFJBIDVHGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-3-9(6-12)4-8(2)10(7)5-11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid?
2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid has a molecular weight of 212.68 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid is sourced from PubChem (CID 171022213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).