2-iodo-2-methylhex-4-yn-3-one

C7H9IO — CID 146397003

IUPAC2-iodo-2-methylhex-4-yn-3-one
SMILESCC#CC(=O)C(C)(C)I
InChIInChI=1S/C7H9IO/c1-4-5-6(9)7(2,3)8/h1-3H3
InChIKeySOZGSUXCFLVDKK-UHFFFAOYSA-N
MW236.05 g/mol
LogP1.79
Rot. Bonds1

About 2-iodo-2-methylhex-4-yn-3-one

2-iodo-2-methylhex-4-yn-3-one (PubChem CID 146397003) has the molecular formula C7H9IO and a molecular weight of 236.05 g/mol. Its IUPAC name is 2-iodo-2-methylhex-4-yn-3-one.

Molecular Properties

Compound Name2-iodo-2-methylhex-4-yn-3-one
PubChem CID146397003
Molecular FormulaC7H9IO
Molecular Weight236.05 g/mol
Exact Mass235.97
IUPAC Name2-iodo-2-methylhex-4-yn-3-one
SMILESCC#CC(=O)C(C)(C)I
InChIInChI=1S/C7H9IO/c1-4-5-6(9)7(2,3)8/h1-3H3
InChIKeySOZGSUXCFLVDKK-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-methylhex-4-yn-3-one?
The IUPAC name of 2-iodo-2-methylhex-4-yn-3-one (CID 146397003) is 2-iodo-2-methylhex-4-yn-3-one.
What is the SMILES notation for 2-iodo-2-methylhex-4-yn-3-one?
The canonical SMILES for 2-iodo-2-methylhex-4-yn-3-one is CC#CC(=O)C(C)(C)I.
What is the InChIKey of 2-iodo-2-methylhex-4-yn-3-one?
The InChIKey is SOZGSUXCFLVDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IO/c1-4-5-6(9)7(2,3)8/h1-3H3.
What are the key properties of 2-iodo-2-methylhex-4-yn-3-one?
2-iodo-2-methylhex-4-yn-3-one has a molecular weight of 236.05 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-methylhex-4-yn-3-one is sourced from PubChem (CID 146397003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).