4-hydroxy-2-iodoadamantane-1-carboxylic acid

C11H15IO3 — CID 67480183

IUPAC4-hydroxy-2-iodoadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(O)C(C3)C2I
InChIInChI=1S/C11H15IO3/c12-9-7-2-5-1-6(8(7)13)4-11(9,3-5)10(14)15/h5-9,13H,1-4H2,(H,14,15)
InChIKeyGBYABHTYFQWYCI-UHFFFAOYSA-N
MW322.14 g/mol
LogP1.67
Rot. Bonds1

About 4-hydroxy-2-iodoadamantane-1-carboxylic acid

4-hydroxy-2-iodoadamantane-1-carboxylic acid (PubChem CID 67480183) has the molecular formula C11H15IO3 and a molecular weight of 322.14 g/mol. Its IUPAC name is 4-hydroxy-2-iodoadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-iodoadamantane-1-carboxylic acid
PubChem CID67480183
Molecular FormulaC11H15IO3
Molecular Weight322.14 g/mol
Exact Mass322.01
IUPAC Name4-hydroxy-2-iodoadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(O)C(C3)C2I
InChIInChI=1S/C11H15IO3/c12-9-7-2-5-1-6(8(7)13)4-11(9,3-5)10(14)15/h5-9,13H,1-4H2,(H,14,15)
InChIKeyGBYABHTYFQWYCI-UHFFFAOYSA-N
XLogP1.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-iodoadamantane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-2-iodoadamantane-1-carboxylic acid (CID 67480183) is 4-hydroxy-2-iodoadamantane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-iodoadamantane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-iodoadamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)C(O)C(C3)C2I.
What is the InChIKey of 4-hydroxy-2-iodoadamantane-1-carboxylic acid?
The InChIKey is GBYABHTYFQWYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IO3/c12-9-7-2-5-1-6(8(7)13)4-11(9,3-5)10(14)15/h5-9,13H,1-4H2,(H,14,15).
What are the key properties of 4-hydroxy-2-iodoadamantane-1-carboxylic acid?
4-hydroxy-2-iodoadamantane-1-carboxylic acid has a molecular weight of 322.14 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-iodoadamantane-1-carboxylic acid is sourced from PubChem (CID 67480183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).