1-(4-iodophenyl)hex-4-yn-1-one

C12H11IO — CID 115801652

IUPAC1-(4-iodophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H11IO/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9H,4-5H2,1H3
InChIKeySDJMRBXHHUIUTP-UHFFFAOYSA-N
MW298.12 g/mol
LogP3.28
Rot. Bonds3

About 1-(4-iodophenyl)hex-4-yn-1-one

1-(4-iodophenyl)hex-4-yn-1-one (PubChem CID 115801652) has the molecular formula C12H11IO and a molecular weight of 298.12 g/mol. Its IUPAC name is 1-(4-iodophenyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(4-iodophenyl)hex-4-yn-1-one
PubChem CID115801652
Molecular FormulaC12H11IO
Molecular Weight298.12 g/mol
Exact Mass297.99
IUPAC Name1-(4-iodophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H11IO/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9H,4-5H2,1H3
InChIKeySDJMRBXHHUIUTP-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)hex-4-yn-1-one?
The IUPAC name of 1-(4-iodophenyl)hex-4-yn-1-one (CID 115801652) is 1-(4-iodophenyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(4-iodophenyl)hex-4-yn-1-one?
The canonical SMILES for 1-(4-iodophenyl)hex-4-yn-1-one is CC#CCCC(=O)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)hex-4-yn-1-one?
The InChIKey is SDJMRBXHHUIUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9H,4-5H2,1H3.
What are the key properties of 1-(4-iodophenyl)hex-4-yn-1-one?
1-(4-iodophenyl)hex-4-yn-1-one has a molecular weight of 298.12 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)hex-4-yn-1-one is sourced from PubChem (CID 115801652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).