4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid

C12H13IO4 — CID 154609660

IUPAC4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
SMILESCC(C)(I)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13IO4/c1-12(2,13)11(16)17-7-8-3-5-9(6-4-8)10(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyIVQREPQYJXNRHX-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.64
Rot. Bonds4

About 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid

4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid (PubChem CID 154609660) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
PubChem CID154609660
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
SMILESCC(C)(I)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13IO4/c1-12(2,13)11(16)17-7-8-3-5-9(6-4-8)10(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyIVQREPQYJXNRHX-UHFFFAOYSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
4-(dimethylcarbamoyloxymethyl)benzoic acid
CID 175337279
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
CID 151857946

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid (CID 154609660) is 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid is CC(C)(I)C(=O)OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid?
The InChIKey is IVQREPQYJXNRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4/c1-12(2,13)11(16)17-7-8-3-5-9(6-4-8)10(14)15/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid?
4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid is sourced from PubChem (CID 154609660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).