6-iodohexan-2-one

C6H11IO — CID 11390494

IUPAC6-iodohexan-2-one
SMILESCC(=O)CCCCI
InChIInChI=1S/C6H11IO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKeyDJUPAAZTISXZSF-UHFFFAOYSA-N
MW226.06 g/mol
LogP2.18
Rot. Bonds4

About 6-iodohexan-2-one

6-iodohexan-2-one (PubChem CID 11390494) has the molecular formula C6H11IO and a molecular weight of 226.06 g/mol. Its IUPAC name is 6-iodohexan-2-one.

Molecular Properties

Compound Name6-iodohexan-2-one
PubChem CID11390494
Molecular FormulaC6H11IO
Molecular Weight226.06 g/mol
Exact Mass225.99
IUPAC Name6-iodohexan-2-one
SMILESCC(=O)CCCCI
InChIInChI=1S/C6H11IO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKeyDJUPAAZTISXZSF-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
octadecakis(hexane);nonan-2-one
CID 173226284
decan-2-one
CID 12741
12-iodododecanamide
CID 54059305
1-hydroxyoctane-2,7-dione
CID 19604643
29-iodononacosanoic acid
CID 87686347
nonan-2-one
CID 13187
6-iodohexanoic acid
CID 12827948
30-iodotriacontanoic acid
CID 87685904
21-hydroxyhenicosan-2-one
CID 153324955

Frequently Asked Questions

What is the IUPAC name of 6-iodohexan-2-one?
The IUPAC name of 6-iodohexan-2-one (CID 11390494) is 6-iodohexan-2-one.
What is the SMILES notation for 6-iodohexan-2-one?
The canonical SMILES for 6-iodohexan-2-one is CC(=O)CCCCI.
What is the InChIKey of 6-iodohexan-2-one?
The InChIKey is DJUPAAZTISXZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO/c1-6(8)4-2-3-5-7/h2-5H2,1H3.
What are the key properties of 6-iodohexan-2-one?
6-iodohexan-2-one has a molecular weight of 226.06 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodohexan-2-one is sourced from PubChem (CID 11390494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).