2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid

C11H13IO4 — CID 23357374

IUPAC2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid
SMILESCc1cc(C)c(I(=O)=O)c(CC(=O)O)c1C
InChIInChI=1S/C11H13IO4/c1-6-4-7(2)11(12(15)16)9(8(6)3)5-10(13)14/h4H,5H2,1-3H3,(H,13,14)
InChIKeyIROVVZFHJRLWGY-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.61
Rot. Bonds3

About 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid

2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid (PubChem CID 23357374) has the molecular formula C11H13IO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid
PubChem CID23357374
Molecular FormulaC11H13IO4
Molecular Weight336.13 g/mol
Exact Mass335.99
IUPAC Name2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid
SMILESCc1cc(C)c(I(=O)=O)c(CC(=O)O)c1C
InChIInChI=1S/C11H13IO4/c1-6-4-7(2)11(12(15)16)9(8(6)3)5-10(13)14/h4H,5H2,1-3H3,(H,13,14)
InChIKeyIROVVZFHJRLWGY-UHFFFAOYSA-N
XLogP2.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid?
The IUPAC name of 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid (CID 23357374) is 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid.
What is the SMILES notation for 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid?
The canonical SMILES for 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid is Cc1cc(C)c(I(=O)=O)c(CC(=O)O)c1C.
What is the InChIKey of 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid?
The InChIKey is IROVVZFHJRLWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO4/c1-6-4-7(2)11(12(15)16)9(8(6)3)5-10(13)14/h4H,5H2,1-3H3,(H,13,14).
What are the key properties of 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid?
2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid has a molecular weight of 336.13 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid is sourced from PubChem (CID 23357374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).