2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid

C11H13ClO2 — CID 83639747

IUPAC2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(C)(Cl)C(=O)O)c1
InChIInChI=1S/C11H13ClO2/c1-8-4-3-5-9(6-8)7-11(2,12)10(13)14/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyKTRIAEUXRMTHMH-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.62
Rot. Bonds3

About 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid

2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid (PubChem CID 83639747) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
PubChem CID83639747
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(C)(Cl)C(=O)O)c1
InChIInChI=1S/C11H13ClO2/c1-8-4-3-5-9(6-8)7-11(2,12)10(13)14/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyKTRIAEUXRMTHMH-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
(2R)-2-amino-2-methyl-3-(3-methylphenyl)propanamide
CID 101024424
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083
2-methyl-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001727
2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
CID 106488491
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2,2,3-trimethyl-3-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 65261339
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
1,2-bis(3-methylphenyl)propan-2-ol
CID 60798209
2,3-dimethyl-1-(3-methylphenyl)butan-2-ol
CID 60798225
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 115002072
2-(4-chlorophenyl)-1-(3-methylphenyl)propan-2-ol
CID 60799213

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid (CID 83639747) is 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(C)(Cl)C(=O)O)c1.
What is the InChIKey of 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid?
The InChIKey is KTRIAEUXRMTHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8-4-3-5-9(6-8)7-11(2,12)10(13)14/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid?
2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid has a molecular weight of 212.68 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 83639747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).