4-(2-iodo-2-methylbutanoyl)oxybenzoic acid

C12H13IO4 — CID 129121479

IUPAC4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
SMILESCCC(C)(I)C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13IO4/c1-3-12(2,13)11(16)17-9-6-4-8(5-7-9)10(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyCECUVCVWASFQEV-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.89
Rot. Bonds4

About 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid

4-(2-iodo-2-methylbutanoyl)oxybenzoic acid (PubChem CID 129121479) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
PubChem CID129121479
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
SMILESCCC(C)(I)C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13IO4/c1-3-12(2,13)11(16)17-9-6-4-8(5-7-9)10(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyCECUVCVWASFQEV-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
CID 58511795
4-(2,2,2-trichloroacetyl)oxybenzoic acid
CID 89263837
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
CID 70962727
4-pentanoyloxybenzoic acid
CID 22756882
4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
CID 154609660
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
4-(1-amino-2-methylpropan-2-yl)oxybenzoic acid
CID 117053492
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
4-(2-propoxyethoxycarbonyloxy)benzoic acid
CID 170391078

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid?
The IUPAC name of 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid (CID 129121479) is 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid.
What is the SMILES notation for 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid?
The canonical SMILES for 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid is CCC(C)(I)C(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid?
The InChIKey is CECUVCVWASFQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4/c1-3-12(2,13)11(16)17-9-6-4-8(5-7-9)10(14)15/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-iodo-2-methylbutanoyl)oxybenzoic acid?
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.89, 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-methylbutanoyl)oxybenzoic acid is sourced from PubChem (CID 129121479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).