3-iodohexanoic acid

C6H11IO2 — CID 18000330

IUPAC3-iodohexanoic acid
SMILESCCCC(I)CC(=O)O
InChIInChI=1S/C6H11IO2/c1-2-3-5(7)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyZUBVXUAIZADEGU-UHFFFAOYSA-N
MW242.06 g/mol
LogP2.06
Rot. Bonds4

About 3-iodohexanoic acid

3-iodohexanoic acid (PubChem CID 18000330) has the molecular formula C6H11IO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is 3-iodohexanoic acid.

Molecular Properties

Compound Name3-iodohexanoic acid
PubChem CID18000330
Molecular FormulaC6H11IO2
Molecular Weight242.06 g/mol
Exact Mass241.98
IUPAC Name3-iodohexanoic acid
SMILESCCCC(I)CC(=O)O
InChIInChI=1S/C6H11IO2/c1-2-3-5(7)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyZUBVXUAIZADEGU-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-iodohexanamide
CID 91113859
5-iodo-2,2-dimethyloctan-3-one
CID 22934188
3-(iodomethyl)hexanoic acid
CID 45358746
3-hydroxyhexanoic acid;methane
CID 175209406
(2S)-2-propylbutanedioic acid
CID 12648185
3-(dimethylamino)hexanoic acid
CID 64527574
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
(3R)-3-ethenylhexanoic acid
CID 55301979
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
3-[tert-butyl(ethoxycarbonyl)amino]hexanoic acid
CID 175072622
3-(ethylcarbamoyl)hexanoic acid
CID 112515142
2-hydroxypentanoic acid;3-hydroxypentanoic acid
CID 158404048

Frequently Asked Questions

What is the IUPAC name of 3-iodohexanoic acid?
The IUPAC name of 3-iodohexanoic acid (CID 18000330) is 3-iodohexanoic acid.
What is the SMILES notation for 3-iodohexanoic acid?
The canonical SMILES for 3-iodohexanoic acid is CCCC(I)CC(=O)O.
What is the InChIKey of 3-iodohexanoic acid?
The InChIKey is ZUBVXUAIZADEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2/c1-2-3-5(7)4-6(8)9/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-iodohexanoic acid?
3-iodohexanoic acid has a molecular weight of 242.06 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodohexanoic acid is sourced from PubChem (CID 18000330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).