3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one

C8H11IO2 — CID 2785633

IUPAC3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(I)=C(O)C1
InChIInChI=1S/C8H11IO2/c1-8(2)3-5(10)7(9)6(11)4-8/h10H,3-4H2,1-2H3
InChIKeyAFDMFHFKJXLZRX-UHFFFAOYSA-N
MW266.08 g/mol
LogP2.58
Rot. Bonds

About 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 2785633) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one
PubChem CID2785633
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Name3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(I)=C(O)C1
InChIInChI=1S/C8H11IO2/c1-8(2)3-5(10)7(9)6(11)4-8/h10H,3-4H2,1-2H3
InChIKeyAFDMFHFKJXLZRX-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one (CID 2785633) is 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(I)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is AFDMFHFKJXLZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IO2/c1-8(2)3-5(10)7(9)6(11)4-8/h10H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 266.08 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-iodo-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 2785633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).