5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid

C14H17IO4 — CID 175525145

IUPAC5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)c(I)c(C(=O)O)c(C)c1C(C)(C)C
InChIInChI=1S/C14H17IO4/c1-6-8(12(16)17)11(15)9(13(18)19)7(2)10(6)14(3,4)5/h1-5H3,(H,16,17)(H,18,19)
InChIKeyFFYYHOIHQWJONB-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.60
Rot. Bonds2

About 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid

5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid (PubChem CID 175525145) has the molecular formula C14H17IO4 and a molecular weight of 376.19 g/mol. Its IUPAC name is 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid
PubChem CID175525145
Molecular FormulaC14H17IO4
Molecular Weight376.19 g/mol
Exact Mass376.02
IUPAC Name5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)c(I)c(C(=O)O)c(C)c1C(C)(C)C
InChIInChI=1S/C14H17IO4/c1-6-8(12(16)17)11(15)9(13(18)19)7(2)10(6)14(3,4)5/h1-5H3,(H,16,17)(H,18,19)
InChIKeyFFYYHOIHQWJONB-UHFFFAOYSA-N
XLogP3.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid (CID 175525145) is 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)c(I)c(C(=O)O)c(C)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The InChIKey is FFYYHOIHQWJONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO4/c1-6-8(12(16)17)11(15)9(13(18)19)7(2)10(6)14(3,4)5/h1-5H3,(H,16,17)(H,18,19).
What are the key properties of 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid?
5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid has a molecular weight of 376.19 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-iodo-4,6-dimethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175525145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).