2-iodo-4,4-dimethyl-3-oxopentanoic acid

C7H11IO3 — CID 170076095

IUPAC2-iodo-4,4-dimethyl-3-oxopentanoic acid
SMILESCC(C)(C)C(=O)C(I)C(=O)O
InChIInChI=1S/C7H11IO3/c1-7(2,3)5(9)4(8)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyMRHQPQRCAJCFFV-UHFFFAOYSA-N
MW270.07 g/mol
LogP1.49
Rot. Bonds2

About 2-iodo-4,4-dimethyl-3-oxopentanoic acid

2-iodo-4,4-dimethyl-3-oxopentanoic acid (PubChem CID 170076095) has the molecular formula C7H11IO3 and a molecular weight of 270.07 g/mol. Its IUPAC name is 2-iodo-4,4-dimethyl-3-oxopentanoic acid.

Molecular Properties

Compound Name2-iodo-4,4-dimethyl-3-oxopentanoic acid
PubChem CID170076095
Molecular FormulaC7H11IO3
Molecular Weight270.07 g/mol
Exact Mass269.98
IUPAC Name2-iodo-4,4-dimethyl-3-oxopentanoic acid
SMILESCC(C)(C)C(=O)C(I)C(=O)O
InChIInChI=1S/C7H11IO3/c1-7(2,3)5(9)4(8)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyMRHQPQRCAJCFFV-UHFFFAOYSA-N
XLogP1.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-iodo-4,4-dimethyl-3-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4,4-dimethyl-3-oxopentanoic acid?
The IUPAC name of 2-iodo-4,4-dimethyl-3-oxopentanoic acid (CID 170076095) is 2-iodo-4,4-dimethyl-3-oxopentanoic acid.
What is the SMILES notation for 2-iodo-4,4-dimethyl-3-oxopentanoic acid?
The canonical SMILES for 2-iodo-4,4-dimethyl-3-oxopentanoic acid is CC(C)(C)C(=O)C(I)C(=O)O.
What is the InChIKey of 2-iodo-4,4-dimethyl-3-oxopentanoic acid?
The InChIKey is MRHQPQRCAJCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO3/c1-7(2,3)5(9)4(8)6(10)11/h4H,1-3H3,(H,10,11).
What are the key properties of 2-iodo-4,4-dimethyl-3-oxopentanoic acid?
2-iodo-4,4-dimethyl-3-oxopentanoic acid has a molecular weight of 270.07 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,4-dimethyl-3-oxopentanoic acid is sourced from PubChem (CID 170076095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).