3-(2-iodopropan-2-yl)-5-methylbenzoic acid

C11H13IO2 — CID 142110478

IUPAC3-(2-iodopropan-2-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(C)(C)I)c1
InChIInChI=1S/C11H13IO2/c1-7-4-8(10(13)14)6-9(5-7)11(2,3)12/h4-6H,1-3H3,(H,13,14)
InChIKeyBFYIWJVRYSGJIL-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.36
Rot. Bonds2

About 3-(2-iodopropan-2-yl)-5-methylbenzoic acid

3-(2-iodopropan-2-yl)-5-methylbenzoic acid (PubChem CID 142110478) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 3-(2-iodopropan-2-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-iodopropan-2-yl)-5-methylbenzoic acid
PubChem CID142110478
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name3-(2-iodopropan-2-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(C)(C)I)c1
InChIInChI=1S/C11H13IO2/c1-7-4-8(10(13)14)6-9(5-7)11(2,3)12/h4-6H,1-3H3,(H,13,14)
InChIKeyBFYIWJVRYSGJIL-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
3-tert-butyl-5-methylbenzamide
CID 59479391
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
3-methyl-5-(methylsulfamoyl)benzoic acid
CID 165450547
3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 66523589
3-formyl-5-methylbenzoic acid
CID 19788173
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
CID 174704003

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodopropan-2-yl)-5-methylbenzoic acid?
The IUPAC name of 3-(2-iodopropan-2-yl)-5-methylbenzoic acid (CID 142110478) is 3-(2-iodopropan-2-yl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(2-iodopropan-2-yl)-5-methylbenzoic acid?
The canonical SMILES for 3-(2-iodopropan-2-yl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(C(C)(C)I)c1.
What is the InChIKey of 3-(2-iodopropan-2-yl)-5-methylbenzoic acid?
The InChIKey is BFYIWJVRYSGJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-7-4-8(10(13)14)6-9(5-7)11(2,3)12/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-(2-iodopropan-2-yl)-5-methylbenzoic acid?
3-(2-iodopropan-2-yl)-5-methylbenzoic acid has a molecular weight of 304.13 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodopropan-2-yl)-5-methylbenzoic acid is sourced from PubChem (CID 142110478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).